GENERAL INFO

Title: 000230681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N4O
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: -794.531299268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4378 -3.3177 -4.3551 9.2355

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9537 -107.3699 -100.9080 -17.9236 -17.4454 2.7730

JOB |

Energies

Energy Value Units
SCF Done: -794.531324904 Eh
Zero-point correction 0.205370 Eh
Thermal correction to Energy 0.220665 Eh
Thermal correction to Enthalpy 0.221609 Eh
Thermal correction to Gibbs Free Energy 0.161012 Eh
Sum of electronic and zero-point Energies -794.325954 Eh
Sum of electronic and thermal Energies -794.310660 Eh
Sum of electronic and thermal Enthalpies -794.309716 Eh
Sum of electronic and thermal Free Energies -794.370313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6477 -5.1297 -0.7019 9.2355

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6489 -98.1872 -106.6383 21.1406 6.9710 2.6129

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