GENERAL INFO

Title: 000097353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63603
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: -511.431221260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8819 -0.6188 -0.3642 1.1372

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9894 -64.5844 -58.2191 2.9472 5.5820 -1.5198

JOB |

Energies

Energy Value Units
SCF Done: -511.431226504 Eh
Zero-point correction 0.104350 Eh
Thermal correction to Energy 0.112893 Eh
Thermal correction to Enthalpy 0.113837 Eh
Thermal correction to Gibbs Free Energy 0.070240 Eh
Sum of electronic and zero-point Energies -511.326877 Eh
Sum of electronic and thermal Energies -511.318333 Eh
Sum of electronic and thermal Enthalpies -511.317389 Eh
Sum of electronic and thermal Free Energies -511.360987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8978 0.6979 0.0082 1.1372

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1634 -65.0189 -58.7206 4.3836 -0.0215 0.0180

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