GENERAL INFO

Title: 000075579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -285.002214283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3416 -4.4033 0.0255 6.1838

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7381 -36.8949 -33.3411 0.8450 0.0607 -0.0068

JOB |

Energies

Energy Value Units
SCF Done: -285.002213223 Eh
Zero-point correction 0.080566 Eh
Thermal correction to Energy 0.086625 Eh
Thermal correction to Enthalpy 0.087569 Eh
Thermal correction to Gibbs Free Energy 0.050615 Eh
Sum of electronic and zero-point Energies -284.921647 Eh
Sum of electronic and thermal Energies -284.915589 Eh
Sum of electronic and thermal Enthalpies -284.914644 Eh
Sum of electronic and thermal Free Energies -284.951599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3935 -4.3516 0.0200 6.1838

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0593 -37.1941 -33.3415 0.0966 0.0819 -0.0243

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