GENERAL INFO

Title: 000075536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 1 O 2 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: -838.905620703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3662 2.1018 2.1549 4.5158

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7790 -70.0822 -73.0900 9.2760 5.9720 1.4160

JOB |

Energies

Energy Value Units
SCF Done: -838.905674253 Eh
Zero-point correction 0.189963 Eh
Thermal correction to Energy 0.201501 Eh
Thermal correction to Enthalpy 0.202445 Eh
Thermal correction to Gibbs Free Energy 0.152542 Eh
Sum of electronic and zero-point Energies -838.715712 Eh
Sum of electronic and thermal Energies -838.704173 Eh
Sum of electronic and thermal Enthalpies -838.703229 Eh
Sum of electronic and thermal Free Energies -838.753132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2019 -2.1838 -2.3174 4.5157

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5034 -71.3633 -73.3743 -8.7244 -5.9155 0.8083

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