GENERAL INFO

Title: 000071073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -399.156786139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4585 1.8637 0.0000 3.9287

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0647 -43.8662 -54.7901 -5.4249 -0.0003 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -399.156784726 Eh
Zero-point correction 0.102298 Eh
Thermal correction to Energy 0.108389 Eh
Thermal correction to Enthalpy 0.109333 Eh
Thermal correction to Gibbs Free Energy 0.071998 Eh
Sum of electronic and zero-point Energies -399.054487 Eh
Sum of electronic and thermal Energies -399.048396 Eh
Sum of electronic and thermal Enthalpies -399.047452 Eh
Sum of electronic and thermal Free Energies -399.084787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4367 1.9036 0.0000 3.9287

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9326 -43.9609 -54.7901 5.5109 -0.0003 -0.0002

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