GENERAL INFO

Title: 000077932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53479
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: -1032.66873964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 0.0124 2.5829 2.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8200 -67.6543 -68.6114 -0.5560 0.0081 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1032.66873577 Eh
Zero-point correction 0.187184 Eh
Thermal correction to Energy 0.199355 Eh
Thermal correction to Enthalpy 0.200299 Eh
Thermal correction to Gibbs Free Energy 0.148321 Eh
Sum of electronic and zero-point Energies -1032.481551 Eh
Sum of electronic and thermal Energies -1032.469381 Eh
Sum of electronic and thermal Enthalpies -1032.468436 Eh
Sum of electronic and thermal Free Energies -1032.520415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0012 2.5829 2.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8241 -67.6503 -67.8009 -0.5908 0.0000 -0.0004

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