GENERAL INFO

Title: 000139686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74256
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: -633.453446492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5180 -1.5514 0.0025 2.1705

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0288 -52.0588 -54.7874 1.0112 -0.0045 -0.0090

JOB |

Energies

Energy Value Units
SCF Done: -633.453447599 Eh
Zero-point correction 0.161755 Eh
Thermal correction to Energy 0.170798 Eh
Thermal correction to Enthalpy 0.171742 Eh
Thermal correction to Gibbs Free Energy 0.128717 Eh
Sum of electronic and zero-point Energies -633.291693 Eh
Sum of electronic and thermal Energies -633.282650 Eh
Sum of electronic and thermal Enthalpies -633.281705 Eh
Sum of electronic and thermal Free Energies -633.324730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5887 1.4789 0.0000 2.1705

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0961 -51.6980 -54.7873 -0.9929 -0.0009 -0.0030

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