GENERAL INFO

Title: 000100698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 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: -321.841027608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6322 -0.5554 0.0000 3.6744

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3348 -33.2709 -41.5212 3.2528 -0.0004 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -321.841027631 Eh
Zero-point correction 0.066902 Eh
Thermal correction to Energy 0.072353 Eh
Thermal correction to Enthalpy 0.073297 Eh
Thermal correction to Gibbs Free Energy 0.037605 Eh
Sum of electronic and zero-point Energies -321.774125 Eh
Sum of electronic and thermal Energies -321.768675 Eh
Sum of electronic and thermal Enthalpies -321.767731 Eh
Sum of electronic and thermal Free Energies -321.803422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6325 0.5532 0.0000 3.6744

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0039 -33.2668 -41.5212 3.2382 0.0004 0.0003

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