GENERAL INFO

Title: 000139723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -634.678556012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3389 1.7117 0.0009 1.7449

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0239 -55.0810 -54.1471 1.5581 0.0020 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -634.678547819 Eh
Zero-point correction 0.185410 Eh
Thermal correction to Energy 0.195911 Eh
Thermal correction to Enthalpy 0.196855 Eh
Thermal correction to Gibbs Free Energy 0.149089 Eh
Sum of electronic and zero-point Energies -634.493137 Eh
Sum of electronic and thermal Energies -634.482637 Eh
Sum of electronic and thermal Enthalpies -634.481693 Eh
Sum of electronic and thermal Free Energies -634.529459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4111 1.6957 -0.0002 1.7448

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1007 -54.7383 -54.1469 1.6468 0.0001 -0.0004

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