GENERAL INFO

Title: 000000980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 N 1 O 3
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: -511.358365494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7594 1.6595 0.0008 5.9937

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5076 -51.2057 -58.6779 7.1388 -0.0044 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -511.358365460 Eh
Zero-point correction 0.103750 Eh
Thermal correction to Energy 0.111908 Eh
Thermal correction to Enthalpy 0.112853 Eh
Thermal correction to Gibbs Free Energy 0.070381 Eh
Sum of electronic and zero-point Energies -511.254616 Eh
Sum of electronic and thermal Energies -511.246457 Eh
Sum of electronic and thermal Enthalpies -511.245513 Eh
Sum of electronic and thermal Free Energies -511.287984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7766 1.5987 0.0008 5.9937

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3371 -51.3930 -58.6779 7.2265 -0.0042 -0.0016

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