GENERAL INFO

Title: 000213230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O
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: -647.164275907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3550 -1.7486 0.2624 4.7002

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5648 -73.8667 -89.2172 -0.2152 -0.3090 0.3613

JOB |

Energies

Energy Value Units
SCF Done: -647.164285294 Eh
Zero-point correction 0.194562 Eh
Thermal correction to Energy 0.205587 Eh
Thermal correction to Enthalpy 0.206531 Eh
Thermal correction to Gibbs Free Energy 0.157630 Eh
Sum of electronic and zero-point Energies -646.969724 Eh
Sum of electronic and thermal Energies -646.958699 Eh
Sum of electronic and thermal Enthalpies -646.957755 Eh
Sum of electronic and thermal Free Energies -647.006655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3777 1.6874 0.2830 4.7002

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2433 -73.9526 -89.2212 -0.5879 0.3488 -0.3124

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