GENERAL INFO

Title: 000283645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16OS
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: -863.046794686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2811 -2.8235 -3.4518 4.4683

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8076 -88.6983 -85.8967 1.6158 1.3355 -13.2906

JOB |

Energies

Energy Value Units
SCF Done: -863.046857610 Eh
Zero-point correction 0.231913 Eh
Thermal correction to Energy 0.246867 Eh
Thermal correction to Enthalpy 0.247811 Eh
Thermal correction to Gibbs Free Energy 0.188760 Eh
Sum of electronic and zero-point Energies -862.814944 Eh
Sum of electronic and thermal Energies -862.799991 Eh
Sum of electronic and thermal Enthalpies -862.799046 Eh
Sum of electronic and thermal Free Energies -862.858098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8639 0.0137 3.4295 4.4681

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1352 -72.6436 -86.1002 -0.0698 -12.9474 -0.0507

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