GENERAL INFO

Title: 000017080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 O 1 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: -865.643127220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0161 -0.0243 -0.8523 0.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6406 -82.4141 -88.7132 0.9634 -2.1059 -0.4508

JOB |

Energies

Energy Value Units
SCF Done: -865.643131651 Eh
Zero-point correction 0.279393 Eh
Thermal correction to Energy 0.294939 Eh
Thermal correction to Enthalpy 0.295883 Eh
Thermal correction to Gibbs Free Energy 0.235067 Eh
Sum of electronic and zero-point Energies -865.363739 Eh
Sum of electronic and thermal Energies -865.348193 Eh
Sum of electronic and thermal Enthalpies -865.347249 Eh
Sum of electronic and thermal Free Energies -865.408065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0227 0.1745 -0.8344 0.8527

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8445 -82.5371 -88.4757 1.3000 2.3278 1.5703

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