GENERAL INFO

Title: 000051520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32258
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: -1031.46849056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7673 -70.6686 -64.6485 4.9692 2.3391 4.5448

JOB |

Energies

Energy Value Units
SCF Done: -1031.46852937 Eh
Zero-point correction 0.168270 Eh
Thermal correction to Energy 0.177735 Eh
Thermal correction to Enthalpy 0.178679 Eh
Thermal correction to Gibbs Free Energy 0.134232 Eh
Sum of electronic and zero-point Energies -1031.300259 Eh
Sum of electronic and thermal Energies -1031.290795 Eh
Sum of electronic and thermal Enthalpies -1031.289851 Eh
Sum of electronic and thermal Free Energies -1031.334297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0838 -70.8046 -63.1936 5.8752 -2.8049 -3.4775

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