GENERAL INFO

Title: 000054873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -1183.69163624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7623 0.5786 -0.3389 1.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2041 -79.3477 -95.6484 -2.3043 0.6164 -0.6396

JOB |

Energies

Energy Value Units
SCF Done: -1183.69162006 Eh
Zero-point correction 0.190991 Eh
Thermal correction to Energy 0.202335 Eh
Thermal correction to Enthalpy 0.203280 Eh
Thermal correction to Gibbs Free Energy 0.151944 Eh
Sum of electronic and zero-point Energies -1183.500629 Eh
Sum of electronic and thermal Energies -1183.489285 Eh
Sum of electronic and thermal Enthalpies -1183.488341 Eh
Sum of electronic and thermal Free Energies -1183.539676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7525 0.5641 -0.3824 1.0153

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8526 -79.5535 -95.4901 -2.0520 0.8782 -1.6365

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