GENERAL INFO

Title: 000078708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51916
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: -634.677306691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0747 1.3712 -1.0888 1.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4756 -54.9655 -54.2073 0.6920 -0.8836 0.4915

JOB |

Energies

Energy Value Units
SCF Done: -634.677285153 Eh
Zero-point correction 0.186348 Eh
Thermal correction to Energy 0.196783 Eh
Thermal correction to Enthalpy 0.197728 Eh
Thermal correction to Gibbs Free Energy 0.149868 Eh
Sum of electronic and zero-point Energies -634.490938 Eh
Sum of electronic and thermal Energies -634.480502 Eh
Sum of electronic and thermal Enthalpies -634.479558 Eh
Sum of electronic and thermal Free Energies -634.527418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0732 1.4797 0.9364 1.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4866 -54.9582 -53.9142 -0.6378 -0.8815 -0.2317

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