GENERAL INFO

Title: 000276797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174472
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: -942.205960234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9587 -4.0880 -0.3112 5.0560

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8048 -119.0130 -110.0760 -2.0642 -10.8649 5.0809

JOB |

Energies

Energy Value Units
SCF Done: -942.206007991 Eh
Zero-point correction 0.238718 Eh
Thermal correction to Energy 0.256570 Eh
Thermal correction to Enthalpy 0.257514 Eh
Thermal correction to Gibbs Free Energy 0.191954 Eh
Sum of electronic and zero-point Energies -941.967290 Eh
Sum of electronic and thermal Energies -941.949438 Eh
Sum of electronic and thermal Enthalpies -941.948494 Eh
Sum of electronic and thermal Free Energies -942.014054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8780 -4.0102 -1.0946 5.0560

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9288 -121.3645 -107.4886 0.5269 -12.6749 3.7241

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