GENERAL INFO

Title: 000020077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 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: -335.294640503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9651 0.0001 0.0003 2.9651

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2733 -40.8522 -41.8029 0.0001 0.0003 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -335.294640505 Eh
Zero-point correction 0.080270 Eh
Thermal correction to Energy 0.085687 Eh
Thermal correction to Enthalpy 0.086631 Eh
Thermal correction to Gibbs Free Energy 0.051228 Eh
Sum of electronic and zero-point Energies -335.214370 Eh
Sum of electronic and thermal Energies -335.208953 Eh
Sum of electronic and thermal Enthalpies -335.208009 Eh
Sum of electronic and thermal Free Energies -335.243413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9651 0.0001 0.0003 2.9651

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7245 -40.8522 -41.8029 0.0000 -0.0003 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License