GENERAL INFO

Title: 000008871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -323.099611645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4749 -1.4161 0.0001 4.6937

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6857 -30.2539 -43.5270 -0.2109 0.0008 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -323.099611579 Eh
Zero-point correction 0.091648 Eh
Thermal correction to Energy 0.096997 Eh
Thermal correction to Enthalpy 0.097941 Eh
Thermal correction to Gibbs Free Energy 0.062635 Eh
Sum of electronic and zero-point Energies -323.007963 Eh
Sum of electronic and thermal Energies -323.002614 Eh
Sum of electronic and thermal Enthalpies -323.001670 Eh
Sum of electronic and thermal Free Energies -323.036976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4312 -1.5474 -0.0001 4.6936

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5618 -30.3654 -43.5270 0.8274 0.0010 -0.0003

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