GENERAL INFO

Title: 000135729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68720
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: -839.061007199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5242 -0.3621 0.0189 0.6374

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8614 -65.5657 -70.4959 3.1016 9.0248 -5.3625

JOB |

Energies

Energy Value Units
SCF Done: -839.061009882 Eh
Zero-point correction 0.187900 Eh
Thermal correction to Energy 0.201275 Eh
Thermal correction to Enthalpy 0.202219 Eh
Thermal correction to Gibbs Free Energy 0.147230 Eh
Sum of electronic and zero-point Energies -838.873110 Eh
Sum of electronic and thermal Energies -838.859735 Eh
Sum of electronic and thermal Enthalpies -838.858791 Eh
Sum of electronic and thermal Free Energies -838.913780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5279 0.3546 -0.0469 0.6377

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3865 -66.6338 -69.2374 -3.9454 -8.6707 -5.7454

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