/DETA/DETA_Cs_3 DETA_Cs_3

GENERAL INFO

Title:	/DETA/DETA_Cs_3 DETA_Cs_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/322370
Program:	Gaussian 03 AM64L-G03RevD.02
Author:	Pye, Cory
Formula:	C4H13N3
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:	-318.394642096	Eh

Energy	Value	Units
H3ACC	109.35643004	Eh
H3BCC	108.95077061	Eh
N2CC	110.07944592	Eh
H3ACCN	61.611566	Eh
H3BCCN	-55.62755326	Eh
N2CCN	179.98759549	Eh
H2NANCC	179.23981521	Eh
H2NBNCC	67.58704307	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.3624	1.2389	0.0000	1.8415

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-41.6894	-44.0052	-40.0024	-3.5392	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-318.394642096	Eh
Zero-point correction	0.218126	Eh
Thermal correction to Energy	0.226930	Eh
Thermal correction to Enthalpy	0.227875	Eh
Thermal correction to Gibbs Free Energy	0.184041	Eh
Sum of electronic and zero-point Energies	-318.176516	Eh
Sum of electronic and thermal Energies	-318.167712	Eh
Sum of electronic and thermal Enthalpies	-318.166767	Eh
Sum of electronic and thermal Free Energies	-318.210602	Eh

Energy	Value	Units
H3ACC	109.35643004	Eh
H3BCC	108.95077061	Eh
N2CC	110.07944592	Eh
H3ACCN	61.611566	Eh
H3BCCN	-55.62755326	Eh
N2CCN	179.98759549	Eh
H2NANCC	179.23981521	Eh
H2NBNCC	67.58704307	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.3624	1.2389	0.0000	1.8415

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-41.6894	-44.0052	-40.0024	-3.5392	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-320.559401083	Eh

Energy	Value	Units
H3ACC	109.02253741	Eh
H3BCC	108.39994626	Eh
N2CC	109.33908849	Eh
H3ACCN	63.18431725	Eh
H3BCCN	-53.84171363	Eh
N2CCN	180.81813418	Eh
H2NANCC	198.52444287	Eh
H2NBNCC	70.00546156	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.2255	1.1373	0.0000	1.6719

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-44.8453	-45.3723	-38.7409	-4.8688	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-320.559401083	Eh
Zero-point correction	0.197010	Eh
Thermal correction to Energy	0.206246	Eh
Thermal correction to Enthalpy	0.207190	Eh
Thermal correction to Gibbs Free Energy	0.162681	Eh
Sum of electronic and zero-point Energies	-320.362391	Eh
Sum of electronic and thermal Energies	-320.353155	Eh
Sum of electronic and thermal Enthalpies	-320.352211	Eh
Sum of electronic and thermal Free Energies	-320.396720	Eh

Energy	Value	Units
H3ACC	109.02253741	Eh
H3BCC	108.39994626	Eh
N2CC	109.33908849	Eh
H3ACCN	63.18431725	Eh
H3BCCN	-53.84171363	Eh
N2CCN	180.81813418	Eh
H2NANCC	198.52444287	Eh
H2NBNCC	70.00546156	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.2255	1.1373	0.0000	1.6719

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-44.8453	-45.3723	-38.7409	-4.8688	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-322.351408364	Eh

Energy	Value	Units
H3ACC	109.20183365	Eh
H3BCC	108.73103345	Eh
N2CC	110.20305629	Eh
H3ACCN	62.28246085	Eh
H3BCCN	-54.06265924	Eh
N2CCN	180.38994185	Eh
H2NANCC	187.49792912	Eh
H2NBNCC	69.44440523	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.3361	1.3079	0.0000	1.8697

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-44.6921	-46.7017	-40.0380	-4.9436	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-322.351408364	Eh
Zero-point correction	0.199607	Eh
Thermal correction to Energy	0.208546	Eh
Thermal correction to Enthalpy	0.209490	Eh
Thermal correction to Gibbs Free Energy	0.165654	Eh
Sum of electronic and zero-point Energies	-322.151802	Eh
Sum of electronic and thermal Energies	-322.142863	Eh
Sum of electronic and thermal Enthalpies	-322.141919	Eh
Sum of electronic and thermal Free Energies	-322.185755	Eh

Energy	Value	Units
H3ACC	109.20183365	Eh
H3BCC	108.73103345	Eh
N2CC	110.20305629	Eh
H3ACCN	62.28246085	Eh
H3BCCN	-54.06265924	Eh
N2CCN	180.38994185	Eh
H2NANCC	187.49792912	Eh
H2NBNCC	69.44440523	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.3361	1.3079	0.0000	1.8697

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-44.6921	-46.7017	-40.0380	-4.9436	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-322.363077980	Eh

Energy	Value	Units
H3ACC	109.30633316	Eh
H3BCC	108.87890402	Eh
N2CC	110.21533927	Eh
H3ACCN	62.07794604	Eh
H3BCCN	-54.6291698	Eh
N2CCN	180.13599117	Eh
H2NANCC	188.41282523	Eh
H2NBNCC	69.22742079	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.2695	1.3373	0.0000	1.8439

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-45.5221	-47.8203	-40.9406	-5.5512	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
Zero-point correction	0.199261	Eh
Thermal correction to Energy	0.208265	Eh
Thermal correction to Enthalpy	0.209209	Eh
Thermal correction to Gibbs Free Energy	0.165198	Eh
Sum of electronic and zero-point Energies	-322.163817	Eh
Sum of electronic and thermal Energies	-322.154813	Eh
Sum of electronic and thermal Enthalpies	-322.153869	Eh
Sum of electronic and thermal Free Energies	-322.197880	Eh

Energy	Value	Units
H3ACC	109.30633316	Eh
H3BCC	108.87890402	Eh
N2CC	110.21533927	Eh
H3ACCN	62.07794604	Eh
H3BCCN	-54.6291698	Eh
N2CCN	180.13599117	Eh
H2NANCC	188.41282523	Eh
H2NBNCC	69.22742079	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.2695	1.3373	0.0000	1.8439

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-45.5221	-47.8203	-40.9406	-5.5512	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-322.348809828	Eh


alpha-alpha	T2 =	0.3977703277e-01	E2 =	-0.1247884865e+00
alpha-beta	T2 =	0.2405708315e+00	E2 =	-0.7639130354e+00
beta-beta	T2 =	0.3977703277e-01	E2 =	-0.1247884865e+00
	ANorm	0.1148966882e+01
	E2	-0.1013490008e+01
	EUMP2	-0.32336229983624e+03

Energy	Value	Units
H3ACC	109.14043512	Eh
H3BCC	108.44899426	Eh
N2CC	109.65874602	Eh
H3ACCN	63.01982343	Eh
H3BCCN	-53.28802003	Eh
N2CCN	180.63908664	Eh
H2NANCC	185.56982683	Eh
H2NBNCC	70.10265408	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.3292	1.3658	0.0000	1.9058

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-44.6754	-47.3854	-40.2903	-4.9840	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-322.348809828	Eh
Zero-point correction	0.189846	Eh
Thermal correction to Energy	0.199051	Eh
Thermal correction to Enthalpy	0.199995	Eh
Thermal correction to Gibbs Free Energy	0.155564	Eh
Sum of electronic and zero-point Energies	-323.172454	Eh
Sum of electronic and thermal Energies	-323.163249	Eh
Sum of electronic and thermal Enthalpies	-323.162305	Eh
Sum of electronic and thermal Free Energies	-323.206736	Eh


alpha-alpha	T2 =	0.3977703277e-01	E2 =	-0.1247884864e+00
alpha-beta	T2 =	0.2405708315e+00	E2 =	-0.7639130353e+00
beta-beta	T2 =	0.3977703277e-01	E2 =	-0.1247884864e+00
	ANorm	0.1624884548e+01
	E2	-0.1013490008e+01
	EUMP2	-0.32336229983595e+03

Energy	Value	Units
H3ACC	109.14043512	Eh
H3BCC	108.44899426	Eh
N2CC	109.65874602	Eh
H3ACCN	63.01982343	Eh
H3BCCN	-53.28802003	Eh
N2CCN	180.63908664	Eh
H2NANCC	185.56982683	Eh
H2NBNCC	70.10265408	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.3292	1.3658	0.0000	1.9058

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-44.6754	-47.3854	-40.2903	-4.9840	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-322.360480332	Eh


alpha-alpha	T2 =	0.4164698769e-01	E2 =	-0.1275001037e+00
alpha-beta	T2 =	0.2476396114e+00	E2 =	-0.7748447953e+00
beta-beta	T2 =	0.4164698769e-01	E2 =	-0.1275001037e+00
	ANorm	0.1153660950e+01
	E2	-0.1029845003e+01
	EUMP2	-0.32339032533442e+03

Energy	Value	Units
H3ACC	109.34939131	Eh
H3BCC	108.61026528	Eh
N2CC	109.50943426	Eh
H3ACCN	62.97658986	Eh
H3BCCN	-54.03222961	Eh
N2CCN	180.40899708	Eh
H2NANCC	187.72745024	Eh
H2NBNCC	69.6354195	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.2531	1.3376	0.0000	1.8328

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-45.5014	-48.2766	-41.1252	-5.6263	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-322.360480332	Eh
Zero-point correction	0.188950	Eh
Thermal correction to Energy	0.198301	Eh
Thermal correction to Enthalpy	0.199245	Eh
Thermal correction to Gibbs Free Energy	0.154351	Eh
Sum of electronic and zero-point Energies	-323.201376	Eh
Sum of electronic and thermal Energies	-323.192025	Eh
Sum of electronic and thermal Enthalpies	-323.191081	Eh
Sum of electronic and thermal Free Energies	-323.235975	Eh


alpha-alpha	T2 =	0.4164698767e-01	E2 =	-0.1275001036e+00
alpha-beta	T2 =	0.2476396112e+00	E2 =	-0.7748447950e+00
beta-beta	T2 =	0.4164698767e-01	E2 =	-0.1275001036e+00
	ANorm	0.1631522961e+01
	E2	-0.1029845002e+01
	EUMP2	-0.32339032533393e+03

Energy	Value	Units
H3ACC	109.34939131	Eh
H3BCC	108.61026528	Eh
N2CC	109.50943426	Eh
H3ACCN	62.97658986	Eh
H3BCCN	-54.03222961	Eh
N2CCN	180.40899708	Eh
H2NANCC	187.72745024	Eh
H2NBNCC	69.6354195	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.2531	1.3376	0.0000	1.8328

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-45.5014	-48.2766	-41.1252	-5.6263	0.0000	0.0000

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