/DETA_CO2_central DETA_CO2_central_C1_1

GENERAL INFO

Title:	/DETA_CO2_central DETA_CO2_central_C1_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/322356
Program:	Gaussian 03 AM64L-G03RevD.02
Author:	Pye, Cory
Formula:	C5H13N3O2
Calculation type:	Geometry optimization Minimum
Method(s):	RHF RMP2-FC
Temperature	298.150 298.150 298.150 298.150 298.150 298.150 K
Pressure	1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

0 1

Full point group


Full point group		NOp

JOB |

Energies

Energy	Value	Units
SCF Done:	-503.482031397	Eh

Energy	Value	Units
H3ACC	108.45638781	Eh
H3BCC	109.16418263	Eh
H4ACC	108.35000853	Eh
H4BCC	108.71665191	Eh
N2CC	110.30764851	Eh
N3CC	111.29817101	Eh
H3ACCN	201.05793876	Eh
H3BCCN	-41.43124983	Eh
H4ACCN	-187.59725903	Eh
H4BCCN	55.50384387	Eh
N2CCN	77.60190899	Eh
H2NANCC	185.62784058	Eh
H2NBNCC	73.34683895	Eh
N3CCN	-63.27787392	Eh
H3NANCC	-181.71075608	Eh
H3NBNCC	-69.29160075	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.5199	1.9969	0.6465	2.1624

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-39.7034	-54.0041	-59.9894	-0.0119	0.2078	2.1550

JOB |

Energies

Energy	Value	Units
SCF Done:	-503.482031397	Eh
Zero-point correction	0.233794	Eh
Thermal correction to Energy	0.244842	Eh
Thermal correction to Enthalpy	0.245786	Eh
Thermal correction to Gibbs Free Energy	0.196524	Eh
Sum of electronic and zero-point Energies	-503.248237	Eh
Sum of electronic and thermal Energies	-503.237189	Eh
Sum of electronic and thermal Enthalpies	-503.236245	Eh
Sum of electronic and thermal Free Energies	-503.285507	Eh

Energy	Value	Units
H3ACC	108.45638781	Eh
H3BCC	109.16418263	Eh
H4ACC	108.35000853	Eh
H4BCC	108.71665191	Eh
N2CC	110.30764851	Eh
N3CC	111.29817101	Eh
H3ACCN	201.05793876	Eh
H3BCCN	-41.43124983	Eh
H4ACCN	-187.59725903	Eh
H4BCCN	55.50384387	Eh
N2CCN	77.60190899	Eh
H2NANCC	185.62784058	Eh
H2NBNCC	73.34683895	Eh
N3CCN	-63.27787392	Eh
H3NANCC	-181.71075608	Eh
H3NBNCC	-69.29160075	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.5199	1.9969	0.6465	2.1624

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-39.7034	-54.0041	-59.9894	-0.0119	0.2078	2.1550

JOB |

Energies

Energy	Value	Units
SCF Done:	-507.154838175	Eh

Energy	Value	Units
H3ACC	109.13177678	Eh
H3BCC	107.66970926	Eh
H4ACC	107.11220849	Eh
H4BCC	109.60702606	Eh
N2CC	110.3935094	Eh
N3CC	110.05345321	Eh
H3ACCN	190.89321009	Eh
H3BCCN	-52.36573403	Eh
H4ACCN	-177.4907564	Eh
H4BCCN	66.49230539	Eh
N2CCN	66.2349021	Eh
H2NANCC	210.80090996	Eh
H2NBNCC	81.54752658	Eh
N3CCN	-52.94004752	Eh
H3NANCC	-174.62163446	Eh
H3NBNCC	-40.52266107	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-2.7237	-1.4954	0.8994	3.2348

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-53.0347	-53.3749	-63.1038	-1.3557	2.2495	0.9663

JOB |

Energies

Energy	Value	Units
SCF Done:	-507.154838175	Eh
Zero-point correction	0.214569	Eh
Thermal correction to Energy	0.225583	Eh
Thermal correction to Enthalpy	0.226528	Eh
Thermal correction to Gibbs Free Energy	0.177664	Eh
Sum of electronic and zero-point Energies	-506.940269	Eh
Sum of electronic and thermal Energies	-506.929255	Eh
Sum of electronic and thermal Enthalpies	-506.928311	Eh
Sum of electronic and thermal Free Energies	-506.977174	Eh

Energy	Value	Units
H3ACC	109.13177678	Eh
H3BCC	107.66970926	Eh
H4ACC	107.11220849	Eh
H4BCC	109.60702606	Eh
N2CC	110.3935094	Eh
N3CC	110.05345321	Eh
H3ACCN	190.89321009	Eh
H3BCCN	-52.36573403	Eh
H4ACCN	-177.4907564	Eh
H4BCCN	66.49230539	Eh
N2CCN	66.2349021	Eh
H2NANCC	210.80090996	Eh
H2NBNCC	81.54752658	Eh
N3CCN	-52.94004752	Eh
H3NANCC	-174.62163446	Eh
H3NBNCC	-40.52266107	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-2.7237	-1.4954	0.8994	3.2348

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-53.0347	-53.3749	-63.1038	-1.3557	2.2495	0.9663

JOB |

Energies

Energy	Value	Units
SCF Done:	-509.988266838	Eh

Energy	Value	Units
H3ACC	108.15797091	Eh
H3BCC	108.74518898	Eh
H4ACC	106.83749309	Eh
H4BCC	110.08594793	Eh
N2CC	111.29934182	Eh
N3CC	111.54845233	Eh
H3ACCN	191.38702808	Eh
H3BCCN	-52.72624334	Eh
H4ACCN	-177.05950356	Eh
H4BCCN	67.73871567	Eh
N2CCN	66.63091293	Eh
H2NANCC	195.23554609	Eh
H2NBNCC	76.60890678	Eh
N3CCN	-51.95986707	Eh
H3NANCC	-173.38366139	Eh
H3NBNCC	-52.88959406	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-2.2630	-2.0104	1.2631	3.2800

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-51.4471	-53.8755	-64.4806	-2.6304	0.7455	0.9340

JOB |

Energies

Energy	Value	Units
SCF Done:	-509.988266838	Eh
Zero-point correction	0.217288	Eh
Thermal correction to Energy	0.228199	Eh
Thermal correction to Enthalpy	0.229143	Eh
Thermal correction to Gibbs Free Energy	0.180219	Eh
Sum of electronic and zero-point Energies	-509.770979	Eh
Sum of electronic and thermal Energies	-509.760068	Eh
Sum of electronic and thermal Enthalpies	-509.759124	Eh
Sum of electronic and thermal Free Energies	-509.808048	Eh

Energy	Value	Units
H3ACC	108.15797091	Eh
H3BCC	108.74518898	Eh
H4ACC	106.83749309	Eh
H4BCC	110.08594793	Eh
N2CC	111.29934182	Eh
N3CC	111.54845233	Eh
H3ACCN	191.38702808	Eh
H3BCCN	-52.72624334	Eh
H4ACCN	-177.05950356	Eh
H4BCCN	67.73871567	Eh
N2CCN	66.63091293	Eh
H2NANCC	195.23554609	Eh
H2NBNCC	76.60890678	Eh
N3CCN	-51.95986707	Eh
H3NANCC	-173.38366139	Eh
H3NBNCC	-52.88959406	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-2.2630	-2.0104	1.2631	3.2800

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-51.4471	-53.8755	-64.4806	-2.6304	0.7455	0.9340

JOB |

Energies

Energy	Value	Units
SCF Done:	-510.004170386	Eh

Energy	Value	Units
H3ACC	108.02466257	Eh
H3BCC	108.95791199	Eh
H4ACC	106.75681485	Eh
H4BCC	110.21093809	Eh
N2CC	111.44526593	Eh
N3CC	111.72214249	Eh
H3ACCN	191.26929936	Eh
H3BCCN	-52.68508269	Eh
H4ACCN	-177.16604253	Eh
H4BCCN	67.38927251	Eh
N2CCN	66.83595389	Eh
H2NANCC	195.95094594	Eh
H2NBNCC	76.5609233	Eh
N3CCN	-52.40810417	Eh
H3NANCC	-173.5730275	Eh
H3NBNCC	-52.48335617	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-2.3233	-2.2318	1.3811	3.5052

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-53.1136	-55.1187	-65.8133	-3.1219	0.8749	1.0979

JOB |

Energies

Energy	Value	Units
Zero-point correction	0.216770	Eh
Thermal correction to Energy	0.227756	Eh
Thermal correction to Enthalpy	0.228700	Eh
Thermal correction to Gibbs Free Energy	0.179525	Eh
Sum of electronic and zero-point Energies	-509.787400	Eh
Sum of electronic and thermal Energies	-509.776414	Eh
Sum of electronic and thermal Enthalpies	-509.775470	Eh
Sum of electronic and thermal Free Energies	-509.824646	Eh

Energy	Value	Units
H3ACC	108.02466257	Eh
H3BCC	108.95791199	Eh
H4ACC	106.75681485	Eh
H4BCC	110.21093809	Eh
N2CC	111.44526593	Eh
N3CC	111.72214249	Eh
H3ACCN	191.26929936	Eh
H3BCCN	-52.68508269	Eh
H4ACCN	-177.16604253	Eh
H4BCCN	67.38927251	Eh
N2CCN	66.83595389	Eh
H2NANCC	195.95094594	Eh
H2NBNCC	76.5609233	Eh
N3CCN	-52.40810417	Eh
H3NANCC	-173.5730275	Eh
H3NBNCC	-52.48335617	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-2.3233	-2.2318	1.3811	3.5052

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-53.1136	-55.1187	-65.8133	-3.1219	0.8749	1.0979

JOB |

Energies

Energy	Value	Units
SCF Done:	-509.981614234	Eh


alpha-alpha	T2 =	0.6048435943e-01	E2 =	-0.1952409835e+00
alpha-beta	T2 =	0.3378857435e+00	E2 =	-0.1106690506e+01
beta-beta	T2 =	0.6048435943e-01	E2 =	-0.1952409835e+00
	ANorm	0.1207830478e+01
	E2	-0.1497172473e+01
	EUMP2	-0.51147878670661e+03

Energy	Value	Units
H3ACC	108.71516156	Eh
H3BCC	108.07351529	Eh
H4ACC	107.03551739	Eh
H4BCC	110.14857263	Eh
N2CC	110.15239242	Eh
N3CC	110.03886589	Eh
H3ACCN	190.58923023	Eh
H3BCCN	-53.29044433	Eh
H4ACCN	-174.43881013	Eh
H4BCCN	70.0758335	Eh
N2CCN	65.11071948	Eh
H2NANCC	194.78301692	Eh
H2NBNCC	78.79019846	Eh
N3CCN	-48.83611243	Eh
H3NANCC	-168.91925692	Eh
H3NBNCC	-50.76646108	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-2.4046	-1.9531	1.2082	3.3251

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-52.0576	-54.2237	-64.9187	-2.2275	0.8646	0.9323

JOB |

Energies

Energy	Value	Units
SCF Done:	-509.981614234	Eh
Zero-point correction	0.205514	Eh
Thermal correction to Energy	0.216823	Eh
Thermal correction to Enthalpy	0.217767	Eh
Thermal correction to Gibbs Free Energy	0.168092	Eh
Sum of electronic and zero-point Energies	-511.273272	Eh
Sum of electronic and thermal Energies	-511.261964	Eh
Sum of electronic and thermal Enthalpies	-511.261020	Eh
Sum of electronic and thermal Free Energies	-511.310694	Eh


alpha-alpha	T2 =	0.6048435955e-01	E2 =	-0.1952409836e+00
alpha-beta	T2 =	0.3378857440e+00	E2 =	-0.1106690506e+01
beta-beta	T2 =	0.6048435955e-01	E2 =	-0.1952409836e+00
	ANorm	0.1708130243e+01
	E2	-0.1497172473e+01
	EUMP2	-0.51147878670696e+03

Energy	Value	Units
H3ACC	108.71516156	Eh
H3BCC	108.07351529	Eh
H4ACC	107.03551739	Eh
H4BCC	110.14857263	Eh
N2CC	110.15239242	Eh
N3CC	110.03886589	Eh
H3ACCN	190.58923023	Eh
H3BCCN	-53.29044433	Eh
H4ACCN	-174.43881013	Eh
H4BCCN	70.0758335	Eh
N2CCN	65.11071948	Eh
H2NANCC	194.78301692	Eh
H2NBNCC	78.79019846	Eh
N3CCN	-48.83611243	Eh
H3NANCC	-168.91925692	Eh
H3NBNCC	-50.76646108	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-2.4046	-1.9531	1.2082	3.3251

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-52.0576	-54.2237	-64.9187	-2.2275	0.8646	0.9323

JOB |

Energies

Energy	Value	Units
SCF Done:	-509.996984302	Eh


alpha-alpha	T2 =	0.6313621884e-01	E2 =	-0.1992494346e+00
alpha-beta	T2 =	0.3482560359e+00	E2 =	-0.1124172846e+01
beta-beta	T2 =	0.6313621884e-01	E2 =	-0.1992494346e+00
	ANorm	0.1214301640e+01
	E2	-0.1522671716e+01
	EUMP2	-0.51151965601731e+03

Energy	Value	Units
H3ACC	108.61436295	Eh
H3BCC	108.58602599	Eh
H4ACC	107.03971146	Eh
H4BCC	110.35403344	Eh
N2CC	109.98915093	Eh
N3CC	110.19973559	Eh
H3ACCN	190.75720826	Eh
H3BCCN	-52.63365527	Eh
H4ACCN	-173.55866271	Eh
H4BCCN	70.42220665	Eh
N2CCN	65.81509397	Eh
H2NANCC	198.6145104	Eh
H2NBNCC	80.57131614	Eh
N3CCN	-48.26395954	Eh
H3NANCC	-173.63325487	Eh
H3NBNCC	-53.86838625	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-2.3915	-2.1880	1.4128	3.5359

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-53.7646	-55.5395	-65.8646	-2.8057	1.5763	1.0193

JOB |

Energies

Energy	Value	Units
SCF Done:	-509.996984302	Eh
Zero-point correction	0.204094	Eh
Thermal correction to Energy	0.215567	Eh
Thermal correction to Enthalpy	0.216512	Eh
Thermal correction to Gibbs Free Energy	0.166301	Eh
Sum of electronic and zero-point Energies	-511.315562	Eh
Sum of electronic and thermal Energies	-511.304089	Eh
Sum of electronic and thermal Enthalpies	-511.303144	Eh
Sum of electronic and thermal Free Energies	-511.353355	Eh


alpha-alpha	T2 =	0.6313621915e-01	E2 =	-0.1992494353e+00
alpha-beta	T2 =	0.3482560375e+00	E2 =	-0.1124172850e+01
beta-beta	T2 =	0.6313621915e-01	E2 =	-0.1992494353e+00
	ANorm	0.1717281850e+01
	E2	-0.1522671720e+01
	EUMP2	-0.51151965602206e+03

Energy	Value	Units
H3ACC	108.61436295	Eh
H3BCC	108.58602599	Eh
H4ACC	107.03971146	Eh
H4BCC	110.35403344	Eh
N2CC	109.98915093	Eh
N3CC	110.19973559	Eh
H3ACCN	190.75720826	Eh
H3BCCN	-52.63365527	Eh
H4ACCN	-173.55866271	Eh
H4BCCN	70.42220665	Eh
N2CCN	65.81509397	Eh
H2NANCC	198.6145104	Eh
H2NBNCC	80.57131614	Eh
N3CCN	-48.26395954	Eh
H3NANCC	-173.63325487	Eh
H3NBNCC	-53.86838625	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-2.3915	-2.1880	1.4128	3.5359

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-53.7646	-55.5395	-65.8646	-2.8057	1.5763	1.0193

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