GENERAL INFO

Title: 000141207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -709.756545846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3021 4.2790 -0.5055 4.5013

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8466 -64.9658 -58.2719 4.0414 -0.4182 0.6401

JOB |

Energies

Energy Value Units
SCF Done: -709.756536249 Eh
Zero-point correction 0.187616 Eh
Thermal correction to Energy 0.199309 Eh
Thermal correction to Enthalpy 0.200253 Eh
Thermal correction to Gibbs Free Energy 0.151050 Eh
Sum of electronic and zero-point Energies -709.568920 Eh
Sum of electronic and thermal Energies -709.557228 Eh
Sum of electronic and thermal Enthalpies -709.556283 Eh
Sum of electronic and thermal Free Energies -709.605486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4732 4.2265 -0.4761 4.5011

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9991 -64.8488 -58.3265 4.2458 -0.4518 0.8718

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