GENERAL INFO

Title: 000013854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9722
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: -323.084198758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2813 0.0331 0.0081 3.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8053 -32.3347 -43.6314 4.5833 0.0280 -0.0101

JOB |

Energies

Energy Value Units
SCF Done: -323.084202290 Eh
Zero-point correction 0.090804 Eh
Thermal correction to Energy 0.096511 Eh
Thermal correction to Enthalpy 0.097455 Eh
Thermal correction to Gibbs Free Energy 0.061249 Eh
Sum of electronic and zero-point Energies -322.993398 Eh
Sum of electronic and thermal Energies -322.987691 Eh
Sum of electronic and thermal Enthalpies -322.986747 Eh
Sum of electronic and thermal Free Energies -323.022953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2814 -0.0131 -0.0071 3.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7596 -32.2091 -43.6314 -4.2997 0.0247 0.0163

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