GENERAL INFO

Title: 000143946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77558
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: -286.179170440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8907 3.3362 0.0004 5.1252

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2725 -35.3348 -35.3931 3.1744 0.0008 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -286.179173945 Eh
Zero-point correction 0.104001 Eh
Thermal correction to Energy 0.111283 Eh
Thermal correction to Enthalpy 0.112228 Eh
Thermal correction to Gibbs Free Energy 0.072394 Eh
Sum of electronic and zero-point Energies -286.075173 Eh
Sum of electronic and thermal Energies -286.067891 Eh
Sum of electronic and thermal Enthalpies -286.066946 Eh
Sum of electronic and thermal Free Energies -286.106780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8308 3.4048 0.0004 5.1252

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8868 -35.6511 -35.3931 4.1951 0.0008 0.0000

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