GENERAL INFO

Title: 000037558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 6 O 1
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: -712.448659003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2922 -5.8869 1.1538 7.9996

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4005 -87.2507 -90.8177 11.2183 -4.5052 5.1159

JOB |

Energies

Energy Value Units
SCF Done: -712.448653313 Eh
Zero-point correction 0.167182 Eh
Thermal correction to Energy 0.179916 Eh
Thermal correction to Enthalpy 0.180860 Eh
Thermal correction to Gibbs Free Energy 0.126171 Eh
Sum of electronic and zero-point Energies -712.281471 Eh
Sum of electronic and thermal Energies -712.268737 Eh
Sum of electronic and thermal Enthalpies -712.267793 Eh
Sum of electronic and thermal Free Energies -712.322482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3235 -5.8103 -1.3766 7.9997

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6818 -86.9605 -91.2067 -11.3353 -5.5738 -4.8695

Report data Creative Commons License
This HTML file Creative Commons License