GENERAL INFO

Title: 000242876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N4O2
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: -832.857782974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2112 -2.0984 0.0010 5.6179

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7312 -122.4290 -98.5266 12.2167 -0.0065 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -832.857782889 Eh
Zero-point correction 0.227161 Eh
Thermal correction to Energy 0.243341 Eh
Thermal correction to Enthalpy 0.244285 Eh
Thermal correction to Gibbs Free Energy 0.181886 Eh
Sum of electronic and zero-point Energies -832.630622 Eh
Sum of electronic and thermal Energies -832.614442 Eh
Sum of electronic and thermal Enthalpies -832.613498 Eh
Sum of electronic and thermal Free Energies -832.675897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2132 2.0935 0.0010 5.6179

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8455 -122.3654 -98.5266 12.0185 0.0062 0.0020

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