GENERAL INFO

Title: 000072912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45307
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: -663.930280924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9552 1.4025 1.1629 5.2795

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0864 -69.0645 -80.6077 -4.8523 -5.5275 -5.7356

JOB |

Energies

Energy Value Units
SCF Done: -663.930283067 Eh
Zero-point correction 0.142124 Eh
Thermal correction to Energy 0.153949 Eh
Thermal correction to Enthalpy 0.154893 Eh
Thermal correction to Gibbs Free Energy 0.103815 Eh
Sum of electronic and zero-point Energies -663.788159 Eh
Sum of electronic and thermal Energies -663.776334 Eh
Sum of electronic and thermal Enthalpies -663.775390 Eh
Sum of electronic and thermal Free Energies -663.826468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8019 -1.6973 1.3908 5.2795

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0432 -69.6509 -80.9902 -3.3377 3.6953 6.4734

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