GENERAL INFO

Title: 000240559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N6O2
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: -942.144404460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0020 0.0000 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3704 -122.8513 -101.5350 0.0055 11.1679 0.0108

JOB |

Energies

Energy Value Units
SCF Done: -942.144403597 Eh
Zero-point correction 0.235953 Eh
Thermal correction to Energy 0.254158 Eh
Thermal correction to Enthalpy 0.255102 Eh
Thermal correction to Gibbs Free Energy 0.186788 Eh
Sum of electronic and zero-point Energies -941.908451 Eh
Sum of electronic and thermal Energies -941.890246 Eh
Sum of electronic and thermal Enthalpies -941.889301 Eh
Sum of electronic and thermal Free Energies -941.957615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0020 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9416 -100.9633 -122.8508 -11.8526 0.0002 0.0000

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