GENERAL INFO

Title: 000038950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 N 1 O 1
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: -475.277850812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0249 1.4499 0.0002 5.2299

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6208 -54.6345 -65.7371 -3.4404 0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -475.277849262 Eh
Zero-point correction 0.113126 Eh
Thermal correction to Energy 0.121081 Eh
Thermal correction to Enthalpy 0.122025 Eh
Thermal correction to Gibbs Free Energy 0.080106 Eh
Sum of electronic and zero-point Energies -475.164723 Eh
Sum of electronic and thermal Energies -475.156769 Eh
Sum of electronic and thermal Enthalpies -475.155824 Eh
Sum of electronic and thermal Free Energies -475.197743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0076 1.5086 0.0002 5.2299

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0431 -54.6969 -65.7371 -3.7033 0.0002 0.0002

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