GENERAL INFO

Title: 000020322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 6 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: -788.787577548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3983 0.4779 -0.3886 11.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8078 -83.8120 -89.7918 8.1368 9.4449 8.1890

JOB |

Energies

Energy Value Units
SCF Done: -788.787585908 Eh
Zero-point correction 0.193132 Eh
Thermal correction to Energy 0.207964 Eh
Thermal correction to Enthalpy 0.208908 Eh
Thermal correction to Gibbs Free Energy 0.150484 Eh
Sum of electronic and zero-point Energies -788.594454 Eh
Sum of electronic and thermal Energies -788.579622 Eh
Sum of electronic and thermal Enthalpies -788.578678 Eh
Sum of electronic and thermal Free Energies -788.637101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4043 -0.4864 0.0419 11.4147

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8842 -78.8142 -94.0278 -9.6439 -6.8522 4.6635

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