GENERAL INFO

Title: 000246991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14S2
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: -1032.65236134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0016 0.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8368 -68.5932 -67.7799 -12.9307 -0.0202 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -1032.65238074 Eh
Zero-point correction 0.187639 Eh
Thermal correction to Energy 0.200012 Eh
Thermal correction to Enthalpy 0.200956 Eh
Thermal correction to Gibbs Free Energy 0.146790 Eh
Sum of electronic and zero-point Energies -1032.464742 Eh
Sum of electronic and thermal Energies -1032.452369 Eh
Sum of electronic and thermal Enthalpies -1032.451425 Eh
Sum of electronic and thermal Free Energies -1032.505590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0016 0.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6954 -67.7338 -67.7799 13.1575 -0.0014 -0.0001

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