GENERAL INFO

Title: 000061032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45156
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: -286.182181900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6557 3.4103 -0.7343 5.0531

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1229 -35.0823 -36.0605 6.2928 3.0248 -0.1092

JOB |

Energies

Energy Value Units
SCF Done: -286.182180975 Eh
Zero-point correction 0.104549 Eh
Thermal correction to Energy 0.111714 Eh
Thermal correction to Enthalpy 0.112658 Eh
Thermal correction to Gibbs Free Energy 0.073052 Eh
Sum of electronic and zero-point Energies -286.077632 Eh
Sum of electronic and thermal Energies -286.070467 Eh
Sum of electronic and thermal Enthalpies -286.069523 Eh
Sum of electronic and thermal Free Energies -286.109129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4964 3.5166 0.9715 5.0532

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0653 -36.1070 -36.0217 -7.5394 2.3345 0.0176

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