/DETA_CO2_terminal DETA_CO2_terminal_C1_4

GENERAL INFO

Title:	/DETA_CO2_terminal DETA_CO2_terminal_C1_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/322344
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:	-503.496863505	Eh

Energy	Value	Units
H3ACC	109.40895576	Eh
H3BCC	108.92256834	Eh
H4ACC	109.57259642	Eh
H4BCC	109.70011869	Eh
N2CC	109.7007823	Eh
N3CC	110.34000858	Eh
H3ACCN	189.21084095	Eh
H3BCCN	-53.00887582	Eh
H4ACCN	-189.00922845	Eh
H4BCCN	52.35920022	Eh
N2CCN	65.16167849	Eh
H2NANCC	185.71401997	Eh
H2NBNCC	73.59926997	Eh
N3CCN	-65.830139	Eh
H3NANCC	-68.71763699	Eh
C5NCC	-200.46310809	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.4946	-0.1685	-2.5749	2.9820

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-44.9297	-53.4059	-58.8886	-2.2048	-1.5116	2.5372

JOB |

Energies

Energy	Value	Units
SCF Done:	-503.496863505	Eh
Zero-point correction	0.233900	Eh
Thermal correction to Energy	0.245042	Eh
Thermal correction to Enthalpy	0.245986	Eh
Thermal correction to Gibbs Free Energy	0.194760	Eh
Sum of electronic and zero-point Energies	-503.262963	Eh
Sum of electronic and thermal Energies	-503.251822	Eh
Sum of electronic and thermal Enthalpies	-503.250877	Eh
Sum of electronic and thermal Free Energies	-503.302103	Eh

Energy	Value	Units
H3ACC	109.40895576	Eh
H3BCC	108.92256834	Eh
H4ACC	109.57259642	Eh
H4BCC	109.70011869	Eh
N2CC	109.7007823	Eh
N3CC	110.34000858	Eh
H3ACCN	189.21084095	Eh
H3BCCN	-53.00887582	Eh
H4ACCN	-189.00922845	Eh
H4BCCN	52.35920022	Eh
N2CCN	65.16167849	Eh
H2NANCC	185.71401997	Eh
H2NBNCC	73.59926997	Eh
N3CCN	-65.830139	Eh
H3NANCC	-68.71763699	Eh
C5NCC	-200.46310809	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.4946	-0.1685	-2.5749	2.9820

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-44.9297	-53.4059	-58.8886	-2.2048	-1.5116	2.5372

JOB |

Energies

Energy	Value	Units
SCF Done:	-507.155326956	Eh

Energy	Value	Units
H3ACC	110.09024015	Eh
H3BCC	107.80075527	Eh
H4ACC	110.10613125	Eh
H4BCC	109.40911798	Eh
N2CC	108.91482994	Eh
N3CC	110.76564901	Eh
H3ACCN	185.47762676	Eh
H3BCCN	-56.2279911	Eh
H4ACCN	-186.42330297	Eh
H4BCCN	53.4518829	Eh
N2CCN	60.54127329	Eh
H2NANCC	202.94319188	Eh
H2NBNCC	74.09525687	Eh
N3CCN	-64.31146775	Eh
H3NANCC	-51.59678768	Eh
C5NCC	-227.25743166	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.4196	-0.4859	-2.8416	3.7637

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-55.2542	-51.7702	-64.9582	-1.5434	3.9286	-1.3681

JOB |

Energies

Energy	Value	Units
SCF Done:	-507.155326956	Eh
Zero-point correction	0.214795	Eh
Thermal correction to Energy	0.225819	Eh
Thermal correction to Enthalpy	0.226763	Eh
Thermal correction to Gibbs Free Energy	0.176276	Eh
Sum of electronic and zero-point Energies	-506.940532	Eh
Sum of electronic and thermal Energies	-506.929508	Eh
Sum of electronic and thermal Enthalpies	-506.928564	Eh
Sum of electronic and thermal Free Energies	-506.979051	Eh

Energy	Value	Units
H3ACC	110.09024015	Eh
H3BCC	107.80075527	Eh
H4ACC	110.10613125	Eh
H4BCC	109.40911798	Eh
N2CC	108.91482994	Eh
N3CC	110.76564901	Eh
H3ACCN	185.47762676	Eh
H3BCCN	-56.2279911	Eh
H4ACCN	-186.42330297	Eh
H4BCCN	53.4518829	Eh
N2CCN	60.54127329	Eh
H2NANCC	202.94319188	Eh
H2NBNCC	74.09525687	Eh
N3CCN	-64.31146775	Eh
H3NANCC	-51.59678768	Eh
C5NCC	-227.25743166	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.4196	-0.4859	-2.8416	3.7637

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-55.2542	-51.7702	-64.9582	-1.5434	3.9286	-1.3681

JOB |

Energies

Energy	Value	Units
SCF Done:	-509.993942795	Eh

Energy	Value	Units
H3ACC	109.23903794	Eh
H3BCC	108.48331101	Eh
H4ACC	109.5567237	Eh
H4BCC	109.91580676	Eh
N2CC	110.20369558	Eh
N3CC	111.28590372	Eh
H3ACCN	188.86253691	Eh
H3BCCN	-54.15862073	Eh
H4ACCN	-188.57006985	Eh
H4BCCN	52.56779224	Eh
N2CCN	63.98874816	Eh
H2NANCC	194.09502395	Eh
H2NBNCC	75.28435268	Eh
N3CCN	-66.36021702	Eh
H3NANCC	-53.0773266	Eh
C5NCC	-216.29096313	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-2.5429	0.2626	-3.0283	3.9631

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-53.8213	-54.1830	-64.1074	-1.2106	-4.5636	1.4314

JOB |

Energies

Energy	Value	Units
SCF Done:	-509.993942795	Eh
Zero-point correction	0.217061	Eh
Thermal correction to Energy	0.228083	Eh
Thermal correction to Enthalpy	0.229028	Eh
Thermal correction to Gibbs Free Energy	0.178278	Eh
Sum of electronic and zero-point Energies	-509.776882	Eh
Sum of electronic and thermal Energies	-509.765859	Eh
Sum of electronic and thermal Enthalpies	-509.764915	Eh
Sum of electronic and thermal Free Energies	-509.815665	Eh

Energy	Value	Units
H3ACC	109.23903794	Eh
H3BCC	108.48331101	Eh
H4ACC	109.5567237	Eh
H4BCC	109.91580676	Eh
N2CC	110.20369558	Eh
N3CC	111.28590372	Eh
H3ACCN	188.86253691	Eh
H3BCCN	-54.15862073	Eh
H4ACCN	-188.57006985	Eh
H4BCCN	52.56779224	Eh
N2CCN	63.98874816	Eh
H2NANCC	194.09502395	Eh
H2NBNCC	75.28435268	Eh
N3CCN	-66.36021702	Eh
H3NANCC	-53.0773266	Eh
C5NCC	-216.29096313	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-2.5429	0.2626	-3.0283	3.9631

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-53.8213	-54.1829	-64.1074	-1.2106	-4.5636	1.4314

JOB |

Energies

Energy	Value	Units
SCF Done:	-510.009885376	Eh

Energy	Value	Units
H3ACC	109.13560183	Eh
H3BCC	108.65776399	Eh
H4ACC	109.51793607	Eh
H4BCC	110.08804839	Eh
N2CC	110.35901222	Eh
N3CC	111.22442754	Eh
H3ACCN	188.66429295	Eh
H3BCCN	-54.19528606	Eh
H4ACCN	-188.24346206	Eh
H4BCCN	52.78650905	Eh
N2CCN	64.10735578	Eh
H2NANCC	195.36423657	Eh
H2NBNCC	75.54468234	Eh
N3CCN	-66.34957377	Eh
H3NANCC	-50.77995383	Eh
C5NCC	-215.82602528	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-2.7703	0.1022	-3.1149	4.1699

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-55.7506	-55.1818	-65.4176	-0.8537	-4.9989	1.4651

JOB |

Energies

Energy	Value	Units
Zero-point correction	0.216514	Eh
Thermal correction to Energy	0.227603	Eh
Thermal correction to Enthalpy	0.228547	Eh
Thermal correction to Gibbs Free Energy	0.177576	Eh
Sum of electronic and zero-point Energies	-509.793371	Eh
Sum of electronic and thermal Energies	-509.782283	Eh
Sum of electronic and thermal Enthalpies	-509.781338	Eh
Sum of electronic and thermal Free Energies	-509.832309	Eh

Energy	Value	Units
H3ACC	109.13560183	Eh
H3BCC	108.65776399	Eh
H4ACC	109.51793607	Eh
H4BCC	110.08804839	Eh
N2CC	110.35901222	Eh
N3CC	111.22442754	Eh
H3ACCN	188.66429295	Eh
H3BCCN	-54.19528606	Eh
H4ACCN	-188.24346206	Eh
H4BCCN	52.78650905	Eh
N2CCN	64.10735578	Eh
H2NANCC	195.36423657	Eh
H2NBNCC	75.54468234	Eh
N3CCN	-66.34957377	Eh
H3NANCC	-50.77995383	Eh
C5NCC	-215.82602528	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-2.7703	0.1022	-3.1149	4.1699

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-55.7506	-55.1818	-65.4176	-0.8537	-4.9989	1.4651

JOB |

Energies

Energy	Value	Units
SCF Done:	-509.987347913	Eh


alpha-alpha	T2 =	0.5994683142e-01	E2 =	-0.1939331921e+00
alpha-beta	T2 =	0.3365376855e+00	E2 =	-0.1103296899e+01
beta-beta	T2 =	0.5994683142e-01	E2 =	-0.1939331921e+00
	ANorm	0.1206826975e+01
	E2	-0.1491163283e+01
	EUMP2	-0.51147851119640e+03

Energy	Value	Units
H3ACC	109.70795586	Eh
H3BCC	108.22709539	Eh
H4ACC	110.35700264	Eh
H4BCC	109.82844816	Eh
N2CC	109.01029461	Eh
N3CC	110.84186145	Eh
H3ACCN	187.53731271	Eh
H3BCCN	-55.0564427	Eh
H4ACCN	-186.70557591	Eh
H4BCCN	53.72543859	Eh
N2CCN	62.07247698	Eh
H2NANCC	193.75532537	Eh
H2NBNCC	77.2170383	Eh
N3CCN	-63.87031831	Eh
H3NANCC	-62.44485933	Eh
C5NCC	-224.65201326	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.3806	-0.2400	-3.1712	3.9726

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-54.2643	-53.5838	-64.6575	-2.0626	3.9433	-1.5970

JOB |

Energies

Energy	Value	Units
SCF Done:	-509.987347913	Eh
Zero-point correction	0.205179	Eh
Thermal correction to Energy	0.216600	Eh
Thermal correction to Enthalpy	0.217544	Eh
Thermal correction to Gibbs Free Energy	0.165927	Eh
Sum of electronic and zero-point Energies	-511.273332	Eh
Sum of electronic and thermal Energies	-511.261911	Eh
Sum of electronic and thermal Enthalpies	-511.260967	Eh
Sum of electronic and thermal Free Energies	-511.312584	Eh


alpha-alpha	T2 =	0.5994683149e-01	E2 =	-0.1939331922e+00
alpha-beta	T2 =	0.3365376857e+00	E2 =	-0.1103296899e+01
beta-beta	T2 =	0.5994683149e-01	E2 =	-0.1939331922e+00
	ANorm	0.1706711076e+01
	E2	-0.1491163284e+01
	EUMP2	-0.51147851119689e+03

Energy	Value	Units
H3ACC	109.70795586	Eh
H3BCC	108.22709539	Eh
H4ACC	110.35700264	Eh
H4BCC	109.82844816	Eh
N2CC	109.01029461	Eh
N3CC	110.84186145	Eh
H3ACCN	187.53731271	Eh
H3BCCN	-55.0564427	Eh
H4ACCN	-186.70557591	Eh
H4BCCN	53.72543859	Eh
N2CCN	62.07247698	Eh
H2NANCC	193.75532537	Eh
H2NBNCC	77.2170383	Eh
N3CCN	-63.87031831	Eh
H3NANCC	-62.44485933	Eh
C5NCC	-224.65201326	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.3806	-0.2400	-3.1712	3.9726

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-54.2643	-53.5838	-64.6575	-2.0626	3.9433	-1.5970

JOB |

Energies

Energy	Value	Units
SCF Done:	-510.002785425	Eh


alpha-alpha	T2 =	0.6257488160e-01	E2 =	-0.1978611764e+00
alpha-beta	T2 =	0.3468311901e+00	E2 =	-0.1120291111e+01
beta-beta	T2 =	0.6257488160e-01	E2 =	-0.1978611764e+00
	ANorm	0.1213252222e+01
	E2	-0.1516013464e+01
	EUMP2	-0.51151879888934e+03

Energy	Value	Units
H3ACC	109.60014016	Eh
H3BCC	108.52422273	Eh
H4ACC	110.38300484	Eh
H4BCC	110.09280398	Eh
N2CC	108.99782152	Eh
N3CC	110.38497475	Eh
H3ACCN	187.2176009	Eh
H3BCCN	-54.98542267	Eh
H4ACCN	-186.29927436	Eh
H4BCCN	53.72152744	Eh
N2CCN	62.24245501	Eh
H2NANCC	196.94318651	Eh
H2NBNCC	78.13624126	Eh
N3CCN	-64.03117262	Eh
H3NANCC	-60.42429621	Eh
C5NCC	-224.70977401	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.5384	-0.0347	-3.2350	4.1122

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-56.4716	-54.2800	-66.0569	-1.8444	4.4863	-1.5083

JOB |

Energies

Energy	Value	Units
SCF Done:	-510.002785425	Eh
Zero-point correction	0.203856	Eh
Thermal correction to Energy	0.215386	Eh
Thermal correction to Enthalpy	0.216330	Eh
Thermal correction to Gibbs Free Energy	0.164424	Eh
Sum of electronic and zero-point Energies	-511.314943	Eh
Sum of electronic and thermal Energies	-511.303413	Eh
Sum of electronic and thermal Enthalpies	-511.302469	Eh
Sum of electronic and thermal Free Energies	-511.354375	Eh


alpha-alpha	T2 =	0.6257488150e-01	E2 =	-0.1978611762e+00
alpha-beta	T2 =	0.3468311896e+00	E2 =	-0.1120291110e+01
beta-beta	T2 =	0.6257488150e-01	E2 =	-0.1978611762e+00
	ANorm	0.1715797746e+01
	E2	-0.1516013463e+01
	EUMP2	-0.51151879888787e+03

Energy	Value	Units
H3ACC	109.60014016	Eh
H3BCC	108.52422273	Eh
H4ACC	110.38300484	Eh
H4BCC	110.09280398	Eh
N2CC	108.99782152	Eh
N3CC	110.38497475	Eh
H3ACCN	187.2176009	Eh
H3BCCN	-54.98542267	Eh
H4ACCN	-186.29927436	Eh
H4BCCN	53.72152744	Eh
N2CCN	62.24245501	Eh
H2NANCC	196.94318651	Eh
H2NBNCC	78.13624126	Eh
N3CCN	-64.03117262	Eh
H3NANCC	-60.42429621	Eh
C5NCC	-224.70977401	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.5384	-0.0347	-3.2350	4.1122

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-56.4716	-54.2800	-66.0569	-1.8444	4.4863	-1.5083

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