GENERAL INFO

Title: 000189525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -1071.90377749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5217 -3.4217 0.0928 3.4625

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4351 -74.7910 -74.0781 -5.5375 0.0150 0.0631

JOB |

Energies

Energy Value Units
SCF Done: -1071.90377655 Eh
Zero-point correction 0.215637 Eh
Thermal correction to Energy 0.229480 Eh
Thermal correction to Enthalpy 0.230424 Eh
Thermal correction to Gibbs Free Energy 0.171820 Eh
Sum of electronic and zero-point Energies -1071.688140 Eh
Sum of electronic and thermal Energies -1071.674296 Eh
Sum of electronic and thermal Enthalpies -1071.673352 Eh
Sum of electronic and thermal Free Energies -1071.731957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5374 3.4205 -0.0021 3.4625

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2184 -74.1477 -74.0754 -4.6808 0.1333 -0.0117

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