GENERAL INFO

Title: 000061277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44932
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: -286.229262019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7931 0.0001 -1.1773 3.9716

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9665 -35.1284 -35.2557 -0.0001 0.6556 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -286.229250564 Eh
Zero-point correction 0.104824 Eh
Thermal correction to Energy 0.111202 Eh
Thermal correction to Enthalpy 0.112147 Eh
Thermal correction to Gibbs Free Energy 0.074742 Eh
Sum of electronic and zero-point Energies -286.124426 Eh
Sum of electronic and thermal Energies -286.118048 Eh
Sum of electronic and thermal Enthalpies -286.117104 Eh
Sum of electronic and thermal Free Energies -286.154508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8942 0.0000 0.7808 3.9717

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5267 -35.1285 -35.2226 0.0000 -0.1754 0.0000

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