GENERAL INFO

Title: 000193439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 N 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -375.716056110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3501 2.1887 -2.1105 3.8428

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6534 -45.1062 -48.7237 -2.8272 6.3090 -2.0292

JOB |

Energies

Energy Value Units
SCF Done: -375.716055728 Eh
Zero-point correction 0.130374 Eh
Thermal correction to Energy 0.138379 Eh
Thermal correction to Enthalpy 0.139323 Eh
Thermal correction to Gibbs Free Energy 0.096558 Eh
Sum of electronic and zero-point Energies -375.585682 Eh
Sum of electronic and thermal Energies -375.577677 Eh
Sum of electronic and thermal Enthalpies -375.576732 Eh
Sum of electronic and thermal Free Energies -375.619497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3522 2.7506 1.2918 3.8428

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1164 -44.3600 -49.8368 4.0813 5.0227 0.5047

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