GENERAL INFO

Title: 000250702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N4O
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: -756.533140924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8765 4.2207 1.6378 5.9602

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7751 -93.9329 -97.3776 -25.9013 -6.9787 -11.4634

JOB |

Energies

Energy Value Units
SCF Done: -756.533181750 Eh
Zero-point correction 0.204511 Eh
Thermal correction to Energy 0.217546 Eh
Thermal correction to Enthalpy 0.218491 Eh
Thermal correction to Gibbs Free Energy 0.162923 Eh
Sum of electronic and zero-point Energies -756.328671 Eh
Sum of electronic and thermal Energies -756.315635 Eh
Sum of electronic and thermal Enthalpies -756.314691 Eh
Sum of electronic and thermal Free Energies -756.370259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7296 4.2683 1.8438 5.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7885 -94.7480 -98.5054 -25.8278 -7.8384 -11.4784

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