GENERAL INFO

Title: 000286473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178400
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: -942.218530725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6871 2.3694 1.8237 4.7471

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1715 -120.1897 -117.4471 2.9055 -6.1216 6.3983

JOB |

Energies

Energy Value Units
SCF Done: -942.218512917 Eh
Zero-point correction 0.235314 Eh
Thermal correction to Energy 0.253265 Eh
Thermal correction to Enthalpy 0.254210 Eh
Thermal correction to Gibbs Free Energy 0.187899 Eh
Sum of electronic and zero-point Energies -941.983199 Eh
Sum of electronic and thermal Energies -941.965247 Eh
Sum of electronic and thermal Enthalpies -941.964303 Eh
Sum of electronic and thermal Free Energies -942.030614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7446 -2.4365 1.6057 4.7473

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9517 -118.7433 -119.6757 1.4710 6.0997 -6.9700

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