GENERAL INFO

Title: 000051758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32146
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: -633.488016643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7434 -1.8303 0.6994 2.0956

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7250 -55.0071 -52.2090 -2.4387 0.2247 0.5154

JOB |

Energies

Energy Value Units
SCF Done: -633.487993456 Eh
Zero-point correction 0.167558 Eh
Thermal correction to Energy 0.175299 Eh
Thermal correction to Enthalpy 0.176243 Eh
Thermal correction to Gibbs Free Energy 0.135797 Eh
Sum of electronic and zero-point Energies -633.320436 Eh
Sum of electronic and thermal Energies -633.312695 Eh
Sum of electronic and thermal Enthalpies -633.311751 Eh
Sum of electronic and thermal Free Energies -633.352196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8187 1.8235 0.6301 2.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8164 -54.1955 -52.1461 -2.4163 -0.1302 -0.2369

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