GENERAL INFO

Title: 000260914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12S
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: -633.472429355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8158 -1.5365 -0.6250 1.8485

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1550 -52.5969 -52.2747 4.5426 2.0667 0.3838

JOB |

Energies

Energy Value Units
SCF Done: -633.472411725 Eh
Zero-point correction 0.164775 Eh
Thermal correction to Energy 0.172273 Eh
Thermal correction to Enthalpy 0.173217 Eh
Thermal correction to Gibbs Free Energy 0.132345 Eh
Sum of electronic and zero-point Energies -633.307636 Eh
Sum of electronic and thermal Energies -633.300139 Eh
Sum of electronic and thermal Enthalpies -633.299194 Eh
Sum of electronic and thermal Free Energies -633.340066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8871 1.5179 0.5708 1.8485

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8349 -52.0366 -52.2794 -3.9267 -1.6567 0.5264

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