GENERAL INFO

Title: 000012083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6670
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: -663.817927688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8622 -1.4827 -0.0052 5.0833

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5145 -73.1662 -74.2168 9.6850 -0.0273 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -663.817923360 Eh
Zero-point correction 0.141049 Eh
Thermal correction to Energy 0.152802 Eh
Thermal correction to Enthalpy 0.153746 Eh
Thermal correction to Gibbs Free Energy 0.101873 Eh
Sum of electronic and zero-point Energies -663.676874 Eh
Sum of electronic and thermal Energies -663.665121 Eh
Sum of electronic and thermal Enthalpies -663.664177 Eh
Sum of electronic and thermal Free Energies -663.716050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8864 -1.4011 -0.0020 5.0833

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8040 -73.5641 -74.2167 9.6586 -0.0219 -0.0027

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