GENERAL INFO

Title: 000006947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3227
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: -511.344384639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6720 -1.5748 0.0009 6.8553

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9338 -47.9173 -58.7765 1.9430 0.0037 0.0042

JOB |

Energies

Energy Value Units
SCF Done: -511.344387097 Eh
Zero-point correction 0.103273 Eh
Thermal correction to Energy 0.110620 Eh
Thermal correction to Enthalpy 0.111564 Eh
Thermal correction to Gibbs Free Energy 0.071207 Eh
Sum of electronic and zero-point Energies -511.241114 Eh
Sum of electronic and thermal Energies -511.233767 Eh
Sum of electronic and thermal Enthalpies -511.232823 Eh
Sum of electronic and thermal Free Energies -511.273181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7359 1.2741 -0.0009 6.8553

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1082 -48.1969 -58.7764 -2.4176 -0.0045 0.0042

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