GENERAL INFO

Title: 000119224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 1 O 3 S 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: -874.938736288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6813 -0.8597 -1.1928 3.0580

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4725 -60.9729 -71.3784 -6.8287 -11.5587 -4.5107

JOB |

Energies

Energy Value Units
SCF Done: -874.938743951 Eh
Zero-point correction 0.165440 Eh
Thermal correction to Energy 0.178100 Eh
Thermal correction to Enthalpy 0.179044 Eh
Thermal correction to Gibbs Free Energy 0.124608 Eh
Sum of electronic and zero-point Energies -874.773304 Eh
Sum of electronic and thermal Energies -874.760644 Eh
Sum of electronic and thermal Enthalpies -874.759700 Eh
Sum of electronic and thermal Free Energies -874.814136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7118 -0.0998 1.4101 3.0582

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1630 -59.9294 -71.9362 0.2676 -13.1175 -2.3164

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