GENERAL INFO

Title: 000155529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -633.462563013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0782 -2.2257 -0.1015 2.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6509 -55.0550 -52.1124 2.5537 1.0324 -1.0873

JOB |

Energies

Energy Value Units
SCF Done: -633.462540707 Eh
Zero-point correction 0.166226 Eh
Thermal correction to Energy 0.174834 Eh
Thermal correction to Enthalpy 0.175778 Eh
Thermal correction to Gibbs Free Energy 0.132143 Eh
Sum of electronic and zero-point Energies -633.296315 Eh
Sum of electronic and thermal Energies -633.287707 Eh
Sum of electronic and thermal Enthalpies -633.286763 Eh
Sum of electronic and thermal Free Energies -633.330398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0560 2.2201 0.1929 2.2292

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0373 -54.1806 -51.8588 2.8068 -0.8227 0.4679

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