GENERAL INFO

Title: 000298673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N4O
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: -757.755408567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 2.2134 -0.0005 2.2134

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3770 -81.4023 -106.5463 0.0001 -0.0145 -0.0051

JOB |

Energies

Energy Value Units
SCF Done: -757.755408583 Eh
Zero-point correction 0.226660 Eh
Thermal correction to Energy 0.241524 Eh
Thermal correction to Enthalpy 0.242469 Eh
Thermal correction to Gibbs Free Energy 0.186482 Eh
Sum of electronic and zero-point Energies -757.528748 Eh
Sum of electronic and thermal Energies -757.513884 Eh
Sum of electronic and thermal Enthalpies -757.512940 Eh
Sum of electronic and thermal Free Energies -757.568927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -2.2134 -0.0001 2.2134

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3771 -81.5021 -106.5463 0.0002 0.0081 -0.0001

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