GENERAL INFO

Title: 000181561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 1 O 2
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: -400.634304814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4725 1.0552 -1.8501 4.0737

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5405 -46.0237 -46.3301 -10.4778 -1.4694 1.2478

JOB |

Energies

Energy Value Units
SCF Done: -400.634296322 Eh
Zero-point correction 0.140031 Eh
Thermal correction to Energy 0.148043 Eh
Thermal correction to Enthalpy 0.148987 Eh
Thermal correction to Gibbs Free Energy 0.107213 Eh
Sum of electronic and zero-point Energies -400.494266 Eh
Sum of electronic and thermal Energies -400.486253 Eh
Sum of electronic and thermal Enthalpies -400.485309 Eh
Sum of electronic and thermal Free Energies -400.527083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4238 1.1742 1.8695 4.0738

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8317 -47.0944 -46.4901 10.9965 -0.9923 -1.1087

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