GENERAL INFO

Title: 000255205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156713
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: -942.213946687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 -2.5779 0.0028 2.5779

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6769 -103.0099 -123.7631 -0.0159 -8.2599 -0.0301

JOB |

Energies

Energy Value Units
SCF Done: -942.213944959 Eh
Zero-point correction 0.239333 Eh
Thermal correction to Energy 0.257102 Eh
Thermal correction to Enthalpy 0.258047 Eh
Thermal correction to Gibbs Free Energy 0.188843 Eh
Sum of electronic and zero-point Energies -941.974612 Eh
Sum of electronic and thermal Energies -941.956843 Eh
Sum of electronic and thermal Enthalpies -941.955898 Eh
Sum of electronic and thermal Free Energies -942.025102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 2.5780 -0.0001 2.5780

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6159 -103.6213 -123.8240 0.0016 8.2076 -0.0024

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