GENERAL INFO

Title: 000015753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 N 2 O 4
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: -910.493641398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 6.0252 0.0003 6.0252

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6694 -113.5722 -99.4370 0.0087 0.0027 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -910.493641402 Eh
Zero-point correction 0.208648 Eh
Thermal correction to Energy 0.223580 Eh
Thermal correction to Enthalpy 0.224524 Eh
Thermal correction to Gibbs Free Energy 0.163777 Eh
Sum of electronic and zero-point Energies -910.284994 Eh
Sum of electronic and thermal Energies -910.270062 Eh
Sum of electronic and thermal Enthalpies -910.269118 Eh
Sum of electronic and thermal Free Energies -910.329865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 6.0252 0.0034 6.0252

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6694 -113.0100 -99.4370 0.0018 0.0089 -0.0090

Report data Creative Commons License
This HTML file Creative Commons License