GENERAL INFO

Title: 000230005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N4O2
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: -680.677858262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5575 -3.5489 -1.1971 5.1656

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5177 -100.9279 -86.0532 -3.4718 -1.5238 -5.2477

JOB |

Energies

Energy Value Units
SCF Done: -680.677866137 Eh
Zero-point correction 0.203310 Eh
Thermal correction to Energy 0.218917 Eh
Thermal correction to Enthalpy 0.219861 Eh
Thermal correction to Gibbs Free Energy 0.158376 Eh
Sum of electronic and zero-point Energies -680.474556 Eh
Sum of electronic and thermal Energies -680.458949 Eh
Sum of electronic and thermal Enthalpies -680.458005 Eh
Sum of electronic and thermal Free Energies -680.519490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6315 3.6733 -0.0031 5.1653

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3749 -102.7086 -84.3943 -2.3759 0.0038 -0.0143

Report data Creative Commons License
This HTML file Creative Commons License