GENERAL INFO

Title: 000233213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135546
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: -910.588246967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2752 3.0714 -0.0007 6.9865

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2293 -104.8691 -106.4586 2.0295 -0.0060 0.0163

JOB |

Energies

Energy Value Units
SCF Done: -910.588249490 Eh
Zero-point correction 0.209262 Eh
Thermal correction to Energy 0.224380 Eh
Thermal correction to Enthalpy 0.225324 Eh
Thermal correction to Gibbs Free Energy 0.164481 Eh
Sum of electronic and zero-point Energies -910.378987 Eh
Sum of electronic and thermal Energies -910.363870 Eh
Sum of electronic and thermal Enthalpies -910.362926 Eh
Sum of electronic and thermal Free Energies -910.423768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2279 -3.1663 0.0269 6.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3157 -104.8898 -106.4590 -2.1831 0.0243 0.0038

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