GENERAL INFO

Title: 000118529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -1032.66498493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4050 -1.7230 1.9034 2.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2030 -68.4481 -68.5785 0.7094 -2.0775 0.8305

JOB |

Energies

Energy Value Units
SCF Done: -1032.66493742 Eh
Zero-point correction 0.187603 Eh
Thermal correction to Energy 0.199926 Eh
Thermal correction to Enthalpy 0.200870 Eh
Thermal correction to Gibbs Free Energy 0.147317 Eh
Sum of electronic and zero-point Energies -1032.477334 Eh
Sum of electronic and thermal Energies -1032.465012 Eh
Sum of electronic and thermal Enthalpies -1032.464068 Eh
Sum of electronic and thermal Free Energies -1032.517620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4347 1.9523 1.6600 2.5993

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2009 -68.1367 -67.9507 0.8738 1.9316 -0.3591

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