GENERAL INFO

Title: 000015207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -663.817298408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0511 1.0613 0.4737 4.2145

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7546 -72.9902 -74.6645 -16.1120 -5.9449 -0.3154

JOB |

Energies

Energy Value Units
SCF Done: -663.817251921 Eh
Zero-point correction 0.140015 Eh
Thermal correction to Energy 0.151887 Eh
Thermal correction to Enthalpy 0.152831 Eh
Thermal correction to Gibbs Free Energy 0.100101 Eh
Sum of electronic and zero-point Energies -663.677237 Eh
Sum of electronic and thermal Energies -663.665365 Eh
Sum of electronic and thermal Enthalpies -663.664421 Eh
Sum of electronic and thermal Free Energies -663.717150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1199 0.8858 0.0103 4.2140

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6116 -71.1471 -74.2873 16.4719 -0.0346 0.0086

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