GENERAL INFO

Title: 000185145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 N 2 O 5
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: -1023.81843506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2820 2.5655 0.9635 3.0255

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4576 -119.6116 -120.9884 3.6009 3.5463 -1.4629

JOB |

Energies

Energy Value Units
SCF Done: -1023.81844948 Eh
Zero-point correction 0.221356 Eh
Thermal correction to Energy 0.238111 Eh
Thermal correction to Enthalpy 0.239055 Eh
Thermal correction to Gibbs Free Energy 0.175989 Eh
Sum of electronic and zero-point Energies -1023.597093 Eh
Sum of electronic and thermal Energies -1023.580339 Eh
Sum of electronic and thermal Enthalpies -1023.579394 Eh
Sum of electronic and thermal Free Energies -1023.642461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4162 2.5720 -0.7297 3.0254

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6264 -119.5186 -120.5699 -1.9036 2.4126 1.2450

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