GENERAL INFO

Title: 000201986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121470
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: -910.608308964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0544 0.4428 0.3158 8.0727

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4241 -97.3988 -111.0334 -1.2097 2.5564 -0.8971

JOB |

Energies

Energy Value Units
SCF Done: -910.608300216 Eh
Zero-point correction 0.210349 Eh
Thermal correction to Energy 0.225896 Eh
Thermal correction to Enthalpy 0.226840 Eh
Thermal correction to Gibbs Free Energy 0.165989 Eh
Sum of electronic and zero-point Energies -910.397951 Eh
Sum of electronic and thermal Energies -910.382404 Eh
Sum of electronic and thermal Enthalpies -910.381460 Eh
Sum of electronic and thermal Free Energies -910.442311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0430 0.5679 -0.3956 8.0727

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1820 -97.2669 -111.1247 1.0059 2.8569 -0.4758

Report data Creative Commons License
This HTML file Creative Commons License