GENERAL INFO

Title: 000007568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -946.375598589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0081 3.0896 0.0102 3.0896

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9873 -107.0212 -105.7388 0.0122 3.1685 -0.0294

JOB |

Energies

Energy Value Units
SCF Done: -946.375597535 Eh
Zero-point correction 0.184070 Eh
Thermal correction to Energy 0.199585 Eh
Thermal correction to Enthalpy 0.200530 Eh
Thermal correction to Gibbs Free Energy 0.138520 Eh
Sum of electronic and zero-point Energies -946.191528 Eh
Sum of electronic and thermal Energies -946.176012 Eh
Sum of electronic and thermal Enthalpies -946.175068 Eh
Sum of electronic and thermal Free Energies -946.237078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0080 3.0896 0.0060 3.0896

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9732 -107.0304 -105.7527 0.0205 3.3223 -0.0263

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