GENERAL INFO

Title: 000139374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 S 4
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: -1827.38954705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0000 0.0003 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8685 -93.4459 -87.8314 -0.0246 0.0001 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1827.38954705 Eh
Zero-point correction 0.164266 Eh
Thermal correction to Energy 0.180348 Eh
Thermal correction to Enthalpy 0.181292 Eh
Thermal correction to Gibbs Free Energy 0.117882 Eh
Sum of electronic and zero-point Energies -1827.225281 Eh
Sum of electronic and thermal Energies -1827.209199 Eh
Sum of electronic and thermal Enthalpies -1827.208255 Eh
Sum of electronic and thermal Free Energies -1827.271665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0000 0.0003 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8685 -93.4459 -87.8314 -0.0007 0.0001 -0.0003

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