GENERAL INFO

Title: 000225093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12OS
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: -708.618065180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2834 1.9249 0.7442 2.4302

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8051 -59.0934 -57.5414 3.8461 -4.7830 1.2176

JOB |

Energies

Energy Value Units
SCF Done: -708.618058113 Eh
Zero-point correction 0.170293 Eh
Thermal correction to Energy 0.180113 Eh
Thermal correction to Enthalpy 0.181057 Eh
Thermal correction to Gibbs Free Energy 0.133320 Eh
Sum of electronic and zero-point Energies -708.447765 Eh
Sum of electronic and thermal Energies -708.437945 Eh
Sum of electronic and thermal Enthalpies -708.437001 Eh
Sum of electronic and thermal Free Energies -708.484738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9143 -2.1326 0.7224 2.4302

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2195 -60.3696 -57.3279 3.4316 4.4903 -2.2655

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