GENERAL INFO

Title: 000276322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191890
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: -722.318612988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1445 0.3676 -1.0661 1.1369

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6979 -84.9548 -94.3544 7.9920 -1.4797 -0.2674

JOB |

Energies

Energy Value Units
SCF Done: -722.318568604 Eh
Zero-point correction 0.196313 Eh
Thermal correction to Energy 0.209413 Eh
Thermal correction to Enthalpy 0.210357 Eh
Thermal correction to Gibbs Free Energy 0.155092 Eh
Sum of electronic and zero-point Energies -722.122256 Eh
Sum of electronic and thermal Energies -722.109156 Eh
Sum of electronic and thermal Enthalpies -722.108212 Eh
Sum of electronic and thermal Free Energies -722.163477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1708 -0.1967 -1.1065 1.1368

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1301 -85.7191 -94.1735 6.8822 2.1438 1.4897

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