GENERAL INFO

Title: 000219229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12S2
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: -1031.45727599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7148 2.5457 2.1458 4.9884

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2763 -67.3349 -64.9619 5.4365 4.4694 -0.7285

JOB |

Energies

Energy Value Units
SCF Done: -1031.45727605 Eh
Zero-point correction 0.165057 Eh
Thermal correction to Energy 0.175450 Eh
Thermal correction to Enthalpy 0.176394 Eh
Thermal correction to Gibbs Free Energy 0.128574 Eh
Sum of electronic and zero-point Energies -1031.292219 Eh
Sum of electronic and thermal Energies -1031.281826 Eh
Sum of electronic and thermal Enthalpies -1031.280882 Eh
Sum of electronic and thermal Free Energies -1031.328702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0956 2.7944 0.5495 4.9885

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6348 -64.2409 -65.3502 4.0216 1.3670 0.2236

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