GENERAL INFO

Title: 000235726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137099
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: -797.451898324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0872 -1.4656 0.3120 1.5009

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7260 -121.0360 -97.0576 -2.0226 -11.6016 2.4530

JOB |

Energies

Energy Value Units
SCF Done: -797.451880826 Eh
Zero-point correction 0.199427 Eh
Thermal correction to Energy 0.214261 Eh
Thermal correction to Enthalpy 0.215205 Eh
Thermal correction to Gibbs Free Energy 0.155482 Eh
Sum of electronic and zero-point Energies -797.252454 Eh
Sum of electronic and thermal Energies -797.237620 Eh
Sum of electronic and thermal Enthalpies -797.236676 Eh
Sum of electronic and thermal Free Energies -797.296399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0542 -1.4953 -0.1179 1.5010

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1361 -120.8401 -97.4303 -0.4915 -11.2554 0.9717

Report data Creative Commons License
This HTML file Creative Commons License