GENERAL INFO

Title: 000081712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 32 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: -987.932312012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5758 -0.5918 1.2057 2.0705

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4024 -110.4288 -112.1708 -7.6396 10.2995 -2.3842

JOB |

Energies

Energy Value Units
SCF Done: -987.932330188 Eh
Zero-point correction 0.437416 Eh
Thermal correction to Energy 0.459519 Eh
Thermal correction to Enthalpy 0.460463 Eh
Thermal correction to Gibbs Free Energy 0.382634 Eh
Sum of electronic and zero-point Energies -987.494914 Eh
Sum of electronic and thermal Energies -987.472811 Eh
Sum of electronic and thermal Enthalpies -987.471867 Eh
Sum of electronic and thermal Free Energies -987.549696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5768 0.4935 1.2481 2.0706

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8370 -110.8343 -111.7363 -6.5536 -10.2224 2.4946

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