GENERAL INFO

Title: 000069471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 1 O 4
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: -625.743588032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0318 -2.5292 -1.2438 8.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1996 -69.2030 -69.5947 5.6437 1.6187 0.8041

JOB |

Energies

Energy Value Units
SCF Done: -625.743583710 Eh
Zero-point correction 0.135424 Eh
Thermal correction to Energy 0.146246 Eh
Thermal correction to Enthalpy 0.147190 Eh
Thermal correction to Gibbs Free Energy 0.098586 Eh
Sum of electronic and zero-point Energies -625.608159 Eh
Sum of electronic and thermal Energies -625.597338 Eh
Sum of electronic and thermal Enthalpies -625.596394 Eh
Sum of electronic and thermal Free Energies -625.644997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0789 -2.6802 -0.0026 8.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9558 -68.5453 -69.9843 6.3931 0.0126 0.0004

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