GENERAL INFO

Title: 000219849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N6O2
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: -940.984276814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7690 2.3606 -0.1233 10.0509

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5286 -105.9650 -117.1097 6.6107 -0.3213 -0.3520

JOB |

Energies

Energy Value Units
SCF Done: -940.984295939 Eh
Zero-point correction 0.216624 Eh
Thermal correction to Energy 0.233075 Eh
Thermal correction to Enthalpy 0.234019 Eh
Thermal correction to Gibbs Free Energy 0.171285 Eh
Sum of electronic and zero-point Energies -940.767672 Eh
Sum of electronic and thermal Energies -940.751221 Eh
Sum of electronic and thermal Enthalpies -940.750277 Eh
Sum of electronic and thermal Free Energies -940.813011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7198 -2.5589 0.0062 10.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3692 -105.5491 -117.1232 -6.5131 0.0685 -0.0032

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