GENERAL INFO

Title: 000244309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149329
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: -722.270331556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5398 3.0640 -4.3082 6.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7682 -109.9378 -86.7040 3.3933 15.5928 -5.9851

JOB |

Energies

Energy Value Units
SCF Done: -722.270328095 Eh
Zero-point correction 0.194761 Eh
Thermal correction to Energy 0.208685 Eh
Thermal correction to Enthalpy 0.209630 Eh
Thermal correction to Gibbs Free Energy 0.151202 Eh
Sum of electronic and zero-point Energies -722.075567 Eh
Sum of electronic and thermal Energies -722.061643 Eh
Sum of electronic and thermal Enthalpies -722.060699 Eh
Sum of electronic and thermal Free Energies -722.119126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9762 1.6077 -4.6050 6.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7237 -112.3034 -84.2763 6.1636 13.6168 -2.1153

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