GENERAL INFO

Title: 000145498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79293
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: -633.456411437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0794 -1.5945 -0.0550 1.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8453 -53.5834 -51.5425 -2.9666 -0.8447 -0.9328

JOB |

Energies

Energy Value Units
SCF Done: -633.456405839 Eh
Zero-point correction 0.163132 Eh
Thermal correction to Energy 0.173206 Eh
Thermal correction to Enthalpy 0.174150 Eh
Thermal correction to Gibbs Free Energy 0.126582 Eh
Sum of electronic and zero-point Energies -633.293274 Eh
Sum of electronic and thermal Energies -633.283200 Eh
Sum of electronic and thermal Enthalpies -633.282255 Eh
Sum of electronic and thermal Free Energies -633.329824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0857 1.5921 0.0976 1.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8460 -53.3051 -51.5630 2.6463 0.9649 -0.8228

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