GENERAL INFO

Title: 000090562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 1 O 3
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: -626.731385157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5753 5.4040 -0.0019 7.0807

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2171 -78.0260 -72.9623 -5.7519 -0.0064 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -626.731387285 Eh
Zero-point correction 0.143755 Eh
Thermal correction to Energy 0.154178 Eh
Thermal correction to Enthalpy 0.155123 Eh
Thermal correction to Gibbs Free Energy 0.106620 Eh
Sum of electronic and zero-point Energies -626.587632 Eh
Sum of electronic and thermal Energies -626.577209 Eh
Sum of electronic and thermal Enthalpies -626.576265 Eh
Sum of electronic and thermal Free Energies -626.624768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5989 -5.3840 -0.0019 7.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0917 -77.9965 -72.9624 -5.8610 0.0063 -0.0025

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