GENERAL INFO

Title: 000011137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7437
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: -511.355024961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1264 -2.4886 -0.0005 6.6125

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1576 -57.0725 -58.7113 0.6578 0.0060 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -511.355023298 Eh
Zero-point correction 0.103571 Eh
Thermal correction to Energy 0.111782 Eh
Thermal correction to Enthalpy 0.112727 Eh
Thermal correction to Gibbs Free Energy 0.070085 Eh
Sum of electronic and zero-point Energies -511.251453 Eh
Sum of electronic and thermal Energies -511.243241 Eh
Sum of electronic and thermal Enthalpies -511.242297 Eh
Sum of electronic and thermal Free Energies -511.284938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0721 2.6183 0.0009 6.6125

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2181 -56.9069 -58.7113 0.8497 -0.0045 0.0003

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