GENERAL INFO

Title: 000033589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 S 2
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: -1031.46770931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4832 -0.2158 -1.1921 1.3042

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0003 -71.2572 -65.0675 0.3296 3.3022 0.4439

JOB |

Energies

Energy Value Units
SCF Done: -1031.46767607 Eh
Zero-point correction 0.167525 Eh
Thermal correction to Energy 0.177392 Eh
Thermal correction to Enthalpy 0.178336 Eh
Thermal correction to Gibbs Free Energy 0.131955 Eh
Sum of electronic and zero-point Energies -1031.300151 Eh
Sum of electronic and thermal Energies -1031.290284 Eh
Sum of electronic and thermal Enthalpies -1031.289340 Eh
Sum of electronic and thermal Free Energies -1031.335721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4665 -0.1926 1.2026 1.3042

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2318 -71.2706 -64.8028 -0.3456 3.2520 -0.3430

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