GENERAL INFO

Title: 000069245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42484
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: -321.839564559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8294 -1.1194 -0.0002 4.9574

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3321 -35.9711 -41.5163 -1.1121 0.0004 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -321.839562852 Eh
Zero-point correction 0.066752 Eh
Thermal correction to Energy 0.072203 Eh
Thermal correction to Enthalpy 0.073147 Eh
Thermal correction to Gibbs Free Energy 0.037459 Eh
Sum of electronic and zero-point Energies -321.772811 Eh
Sum of electronic and thermal Energies -321.767360 Eh
Sum of electronic and thermal Enthalpies -321.766415 Eh
Sum of electronic and thermal Free Energies -321.802103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8026 1.2294 0.0002 4.9574

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9549 -35.9986 -41.5163 1.3347 0.0000 -0.0003

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