GENERAL INFO

Title: 000223273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O2
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: -722.225406247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4342 -4.7732 0.3031 7.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0167 -79.1776 -95.0842 -4.0524 2.0993 1.0779

JOB |

Energies

Energy Value Units
SCF Done: -722.225400921 Eh
Zero-point correction 0.191494 Eh
Thermal correction to Energy 0.206929 Eh
Thermal correction to Enthalpy 0.207873 Eh
Thermal correction to Gibbs Free Energy 0.148046 Eh
Sum of electronic and zero-point Energies -722.033907 Eh
Sum of electronic and thermal Energies -722.018472 Eh
Sum of electronic and thermal Enthalpies -722.017528 Eh
Sum of electronic and thermal Free Energies -722.077355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7318 -4.4211 0.0029 7.2388

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6416 -77.6642 -94.9254 -2.0774 0.0407 0.0533

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