GENERAL INFO

Title: 000073835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 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: -1023.81202060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8796 -1.9626 -0.7181 3.5580

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4293 -105.9245 -107.6376 15.2221 4.4883 -1.7453

JOB |

Energies

Energy Value Units
SCF Done: -1023.81190753 Eh
Zero-point correction 0.412999 Eh
Thermal correction to Energy 0.434997 Eh
Thermal correction to Enthalpy 0.435941 Eh
Thermal correction to Gibbs Free Energy 0.355759 Eh
Sum of electronic and zero-point Energies -1023.398909 Eh
Sum of electronic and thermal Energies -1023.376911 Eh
Sum of electronic and thermal Enthalpies -1023.375966 Eh
Sum of electronic and thermal Free Energies -1023.456149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9202 1.6407 1.1997 3.5580

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9893 -104.5964 -108.2602 -11.9824 -7.6851 -0.7674

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