GENERAL INFO

Title: 000090563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62734
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: -626.731577393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8308 -1.3025 -0.0016 1.5449

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6669 -63.7063 -72.9844 -7.8096 -0.0058 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -626.731574408 Eh
Zero-point correction 0.143777 Eh
Thermal correction to Energy 0.154131 Eh
Thermal correction to Enthalpy 0.155075 Eh
Thermal correction to Gibbs Free Energy 0.106949 Eh
Sum of electronic and zero-point Energies -626.587797 Eh
Sum of electronic and thermal Energies -626.577444 Eh
Sum of electronic and thermal Enthalpies -626.576500 Eh
Sum of electronic and thermal Free Energies -626.624625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7923 1.3264 -0.0016 1.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1205 -64.0767 -72.9843 -8.8260 0.0056 0.0007

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