GENERAL INFO

Title: 000142166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76599
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: -633.460046491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6816 1.8570 0.1668 2.5108

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5097 -52.7210 -51.7954 -4.3596 0.2936 0.2594

JOB |

Energies

Energy Value Units
SCF Done: -633.459993323 Eh
Zero-point correction 0.164169 Eh
Thermal correction to Energy 0.173113 Eh
Thermal correction to Enthalpy 0.174057 Eh
Thermal correction to Gibbs Free Energy 0.131067 Eh
Sum of electronic and zero-point Energies -633.295825 Eh
Sum of electronic and thermal Energies -633.286881 Eh
Sum of electronic and thermal Enthalpies -633.285937 Eh
Sum of electronic and thermal Free Energies -633.328926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9641 -1.5243 -0.3512 2.5109

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9648 -51.0637 -51.7650 3.0881 0.0201 0.0704

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