GENERAL INFO

Title: 000286461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N4O
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: -604.298067641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0567 7.3387 -0.8633 7.3895

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7995 -64.0028 -82.7190 14.0417 -4.6505 1.8914

JOB |

Energies

Energy Value Units
SCF Done: -604.298066887 Eh
Zero-point correction 0.177737 Eh
Thermal correction to Energy 0.190696 Eh
Thermal correction to Enthalpy 0.191641 Eh
Thermal correction to Gibbs Free Energy 0.137179 Eh
Sum of electronic and zero-point Energies -604.120330 Eh
Sum of electronic and thermal Energies -604.107370 Eh
Sum of electronic and thermal Enthalpies -604.106426 Eh
Sum of electronic and thermal Free Energies -604.160888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0933 7.3461 -0.7944 7.3895

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0433 -65.1124 -82.4458 13.2799 -4.9593 1.5952

Report data Creative Commons License
This HTML file Creative Commons License