GENERAL INFO

Title: 000002101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/420
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: -664.832329525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2141 0.4570 -0.9339 4.3405

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9234 -85.4924 -92.3162 3.5264 -7.1204 4.9348

JOB |

Energies

Energy Value Units
SCF Done: -664.832353599 Eh
Zero-point correction 0.147268 Eh
Thermal correction to Energy 0.159731 Eh
Thermal correction to Enthalpy 0.160675 Eh
Thermal correction to Gibbs Free Energy 0.107579 Eh
Sum of electronic and zero-point Energies -664.685085 Eh
Sum of electronic and thermal Energies -664.672623 Eh
Sum of electronic and thermal Enthalpies -664.671678 Eh
Sum of electronic and thermal Free Energies -664.724775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2919 -0.6467 -0.0194 4.3404

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4099 -93.0727 -82.8983 11.6794 -0.1132 0.0090

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