GENERAL INFO

Title: 000230365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7NO3
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: -588.742166658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7621 -3.1086 1.0292 4.2839

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1849 -63.2060 -71.0872 9.5285 -3.8302 -0.4409

JOB |

Energies

Energy Value Units
SCF Done: -588.742167152 Eh
Zero-point correction 0.139026 Eh
Thermal correction to Energy 0.148299 Eh
Thermal correction to Enthalpy 0.149243 Eh
Thermal correction to Gibbs Free Energy 0.103813 Eh
Sum of electronic and zero-point Energies -588.603141 Eh
Sum of electronic and thermal Energies -588.593868 Eh
Sum of electronic and thermal Enthalpies -588.592924 Eh
Sum of electronic and thermal Free Energies -588.638355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7614 -3.1315 -0.9591 4.2839

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2563 -63.6742 -70.8676 -9.7345 -3.7904 0.6331

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