GENERAL INFO

Title: 000024309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -940.772939240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7478 1.4223 -0.1062 3.0959

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3719 -88.7157 -92.6871 -6.4790 -1.3084 0.1945

JOB |

Energies

Energy Value Units
SCF Done: -940.772941711 Eh
Zero-point correction 0.281862 Eh
Thermal correction to Energy 0.298257 Eh
Thermal correction to Enthalpy 0.299201 Eh
Thermal correction to Gibbs Free Energy 0.235500 Eh
Sum of electronic and zero-point Energies -940.491080 Eh
Sum of electronic and thermal Energies -940.474684 Eh
Sum of electronic and thermal Enthalpies -940.473740 Eh
Sum of electronic and thermal Free Energies -940.537442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7735 1.3217 -0.3811 3.0959

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9249 -88.3418 -92.6852 -5.8526 -0.2607 -0.0098

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