GENERAL INFO

Title: 000221987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130314
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: -757.672713461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4867 -0.5599 -1.7217 1.8747

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1608 -105.3403 -85.7381 -4.2116 -13.8325 7.0476

JOB |

Energies

Energy Value Units
SCF Done: -757.672692113 Eh
Zero-point correction 0.224203 Eh
Thermal correction to Energy 0.239139 Eh
Thermal correction to Enthalpy 0.240083 Eh
Thermal correction to Gibbs Free Energy 0.181775 Eh
Sum of electronic and zero-point Energies -757.448489 Eh
Sum of electronic and thermal Energies -757.433553 Eh
Sum of electronic and thermal Enthalpies -757.432609 Eh
Sum of electronic and thermal Free Energies -757.490917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5492 1.7926 -0.0170 1.8749

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1905 -84.2831 -107.6142 13.4742 -0.0082 0.0428

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