GENERAL INFO

Title: 000239639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2O4
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: -910.545749076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5737 -4.2037 3.0393 7.6141

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6397 -96.6959 -112.7485 10.8687 3.1913 1.1921

JOB |

Energies

Energy Value Units
SCF Done: -910.545767017 Eh
Zero-point correction 0.207966 Eh
Thermal correction to Energy 0.224597 Eh
Thermal correction to Enthalpy 0.225541 Eh
Thermal correction to Gibbs Free Energy 0.160976 Eh
Sum of electronic and zero-point Energies -910.337801 Eh
Sum of electronic and thermal Energies -910.321170 Eh
Sum of electronic and thermal Enthalpies -910.320226 Eh
Sum of electronic and thermal Free Energies -910.384791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2476 4.8526 -2.6250 7.6142

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8281 -98.6121 -111.6478 -10.4884 -4.3236 4.8609

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