GENERAL INFO

Title: 000038315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 3 O 2
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: -624.086749663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8813 -2.7222 1.0861 5.6936

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1778 -73.7229 -70.8607 8.6927 -12.9829 1.8133

JOB |

Energies

Energy Value Units
SCF Done: -624.086756176 Eh
Zero-point correction 0.165814 Eh
Thermal correction to Energy 0.177817 Eh
Thermal correction to Enthalpy 0.178761 Eh
Thermal correction to Gibbs Free Energy 0.124811 Eh
Sum of electronic and zero-point Energies -623.920942 Eh
Sum of electronic and thermal Energies -623.908939 Eh
Sum of electronic and thermal Enthalpies -623.907995 Eh
Sum of electronic and thermal Free Energies -623.961946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7355 2.2888 2.1803 5.6936

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9278 -72.0303 -71.7643 1.7738 14.3497 -1.7897

Report data Creative Commons License
This HTML file Creative Commons License