GENERAL INFO

Title: 000263519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O3
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: -797.497844110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4728 0.3526 0.0022 2.4978

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3476 -108.7529 -91.2159 2.6560 -0.0276 0.2651

JOB |

Energies

Energy Value Units
SCF Done: -797.497840823 Eh
Zero-point correction 0.200599 Eh
Thermal correction to Energy 0.213120 Eh
Thermal correction to Enthalpy 0.214064 Eh
Thermal correction to Gibbs Free Energy 0.161110 Eh
Sum of electronic and zero-point Energies -797.297242 Eh
Sum of electronic and thermal Energies -797.284721 Eh
Sum of electronic and thermal Enthalpies -797.283776 Eh
Sum of electronic and thermal Free Energies -797.336731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4685 -0.3819 0.0023 2.4978

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9288 -108.8236 -91.2141 -2.5729 0.0454 0.2052

Report data Creative Commons License
This HTML file Creative Commons License