GENERAL INFO

Title: 000093791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 N 1 O 2
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: -474.324025362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6731 1.8362 -0.0003 5.0209

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4264 -48.4266 -60.0589 -6.9133 -0.0016 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -474.324019060 Eh
Zero-point correction 0.104274 Eh
Thermal correction to Energy 0.112828 Eh
Thermal correction to Enthalpy 0.113773 Eh
Thermal correction to Gibbs Free Energy 0.071061 Eh
Sum of electronic and zero-point Energies -474.219745 Eh
Sum of electronic and thermal Energies -474.211191 Eh
Sum of electronic and thermal Enthalpies -474.210247 Eh
Sum of electronic and thermal Free Energies -474.252958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8929 1.1264 -0.0003 5.0209

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4295 -50.7663 -60.0590 -8.5823 -0.0017 -0.0001

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