GENERAL INFO

Title: 000129662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67041
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: -400.613004068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0019 0.6809 0.0209 2.1147

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5599 -52.0359 -46.9215 -13.1042 -0.2036 -0.0577

JOB |

Energies

Energy Value Units
SCF Done: -400.613013341 Eh
Zero-point correction 0.137540 Eh
Thermal correction to Energy 0.146873 Eh
Thermal correction to Enthalpy 0.147817 Eh
Thermal correction to Gibbs Free Energy 0.102762 Eh
Sum of electronic and zero-point Energies -400.475473 Eh
Sum of electronic and thermal Energies -400.466140 Eh
Sum of electronic and thermal Enthalpies -400.465196 Eh
Sum of electronic and thermal Free Energies -400.510252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0217 0.6202 0.0092 2.1147

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0577 -52.7991 -46.9210 -12.8832 -0.0202 -0.0054

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