GENERAL INFO

Title: 000280930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8N4
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: -375.648390586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0004 -0.3215 0.3215

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8765 -49.2297 -50.3540 -7.7542 0.0090 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -375.648384757 Eh
Zero-point correction 0.127448 Eh
Thermal correction to Energy 0.135466 Eh
Thermal correction to Enthalpy 0.136411 Eh
Thermal correction to Gibbs Free Energy 0.095284 Eh
Sum of electronic and zero-point Energies -375.520937 Eh
Sum of electronic and thermal Energies -375.512918 Eh
Sum of electronic and thermal Enthalpies -375.511974 Eh
Sum of electronic and thermal Free Energies -375.553100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.3214 0.3214

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4032 -49.7030 -50.3337 7.3524 0.0000 0.0000

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