GENERAL INFO

Title: 000256354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162920
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: -722.241384816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0720 5.6129 0.0011 9.0287

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0373 -86.4571 -88.5617 12.7527 -0.0119 0.0196

JOB |

Energies

Energy Value Units
SCF Done: -722.241382514 Eh
Zero-point correction 0.196071 Eh
Thermal correction to Energy 0.208448 Eh
Thermal correction to Enthalpy 0.209392 Eh
Thermal correction to Gibbs Free Energy 0.156992 Eh
Sum of electronic and zero-point Energies -722.045312 Eh
Sum of electronic and thermal Energies -722.032934 Eh
Sum of electronic and thermal Enthalpies -722.031990 Eh
Sum of electronic and thermal Free Energies -722.084390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1264 5.5437 -0.0039 9.0287

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5770 -86.3701 -88.5615 12.3969 -0.0240 0.0195

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