GENERAL INFO

Title: 000156141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94651
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: -511.305232088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5887 -3.1664 0.0082 6.4234

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8978 -53.5763 -58.8115 3.5871 -0.0157 -0.0072

JOB |

Energies

Energy Value Units
SCF Done: -511.305233183 Eh
Zero-point correction 0.101956 Eh
Thermal correction to Energy 0.110610 Eh
Thermal correction to Enthalpy 0.111554 Eh
Thermal correction to Gibbs Free Energy 0.067712 Eh
Sum of electronic and zero-point Energies -511.203277 Eh
Sum of electronic and thermal Energies -511.194623 Eh
Sum of electronic and thermal Enthalpies -511.193679 Eh
Sum of electronic and thermal Free Energies -511.237521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5462 3.2404 0.0006 6.4234

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7318 -53.4483 -58.8115 -3.4575 -0.0016 -0.0034

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