GENERAL INFO

Title: 000061033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -286.226228421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2431 -1.8717 0.8143 3.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8820 -35.2353 -35.3112 2.2191 -0.9146 -0.1878

JOB |

Energies

Energy Value Units
SCF Done: -286.226240174 Eh
Zero-point correction 0.105510 Eh
Thermal correction to Energy 0.112686 Eh
Thermal correction to Enthalpy 0.113631 Eh
Thermal correction to Gibbs Free Energy 0.073530 Eh
Sum of electronic and zero-point Energies -286.120731 Eh
Sum of electronic and thermal Energies -286.113554 Eh
Sum of electronic and thermal Enthalpies -286.112610 Eh
Sum of electronic and thermal Free Energies -286.152711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4501 1.5903 0.5019 3.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0865 -34.7082 -35.2720 1.3888 0.2834 0.3660

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