GENERAL INFO

Title: 000031708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20016
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: -1183.69158186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4507 -0.1386 0.2948 0.5561

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4535 -80.9146 -95.2157 1.6924 -1.1580 -2.6433

JOB |

Energies

Energy Value Units
SCF Done: -1183.69157043 Eh
Zero-point correction 0.190996 Eh
Thermal correction to Energy 0.203229 Eh
Thermal correction to Enthalpy 0.204173 Eh
Thermal correction to Gibbs Free Energy 0.150033 Eh
Sum of electronic and zero-point Energies -1183.500575 Eh
Sum of electronic and thermal Energies -1183.488342 Eh
Sum of electronic and thermal Enthalpies -1183.487398 Eh
Sum of electronic and thermal Free Energies -1183.541538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4512 -0.2051 -0.2521 0.5561

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7783 -94.3957 -81.7901 0.4651 1.7775 -4.2009

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