GENERAL INFO

Title: 000133922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68060
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: -511.420721477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7621 -7.1642 -0.0009 7.6782

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9334 -48.2336 -58.5776 -8.9834 0.0001 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -511.420724017 Eh
Zero-point correction 0.102941 Eh
Thermal correction to Energy 0.112003 Eh
Thermal correction to Enthalpy 0.112948 Eh
Thermal correction to Gibbs Free Energy 0.068645 Eh
Sum of electronic and zero-point Energies -511.317783 Eh
Sum of electronic and thermal Energies -511.308721 Eh
Sum of electronic and thermal Enthalpies -511.307776 Eh
Sum of electronic and thermal Free Energies -511.352079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5832 7.2306 0.0009 7.6782

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3550 -48.2474 -58.5776 8.2155 0.0002 -0.0003

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