GENERAL INFO

Title: 000078837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49850
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: -633.487134735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0061 0.0000 -0.8472 2.1777

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7563 -48.1120 -52.3877 0.0001 0.9777 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -633.487148053 Eh
Zero-point correction 0.167474 Eh
Thermal correction to Energy 0.175177 Eh
Thermal correction to Enthalpy 0.176121 Eh
Thermal correction to Gibbs Free Energy 0.135732 Eh
Sum of electronic and zero-point Energies -633.319674 Eh
Sum of electronic and thermal Energies -633.311972 Eh
Sum of electronic and thermal Enthalpies -633.311027 Eh
Sum of electronic and thermal Free Energies -633.351417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0251 0.0000 0.8009 2.1777

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8389 -48.1120 -52.2953 0.0000 0.5761 0.0000

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