GENERAL INFO

Title: 000085076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -664.901483854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5679 -1.9198 -0.2417 3.2152

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2239 -90.6740 -82.6605 -13.4607 1.1699 -1.2949

JOB |

Energies

Energy Value Units
SCF Done: -664.901466497 Eh
Zero-point correction 0.151399 Eh
Thermal correction to Energy 0.162282 Eh
Thermal correction to Enthalpy 0.163226 Eh
Thermal correction to Gibbs Free Energy 0.113815 Eh
Sum of electronic and zero-point Energies -664.750067 Eh
Sum of electronic and thermal Energies -664.739185 Eh
Sum of electronic and thermal Enthalpies -664.738241 Eh
Sum of electronic and thermal Free Energies -664.787652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4561 -2.0750 0.0168 3.2153

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4275 -92.4339 -82.7220 11.8372 -0.0059 -0.0284

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