GENERAL INFO

Title: 000049983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32051
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: -1183.68943041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0735 0.7034 0.2860 1.3148

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4292 -80.3269 -95.5343 1.6218 -0.8031 -0.8499

JOB |

Energies

Energy Value Units
SCF Done: -1183.68940242 Eh
Zero-point correction 0.191440 Eh
Thermal correction to Energy 0.203407 Eh
Thermal correction to Enthalpy 0.204351 Eh
Thermal correction to Gibbs Free Energy 0.151232 Eh
Sum of electronic and zero-point Energies -1183.497963 Eh
Sum of electronic and thermal Energies -1183.485996 Eh
Sum of electronic and thermal Enthalpies -1183.485052 Eh
Sum of electronic and thermal Free Energies -1183.538170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0458 0.7891 -0.1090 1.3146

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1504 -81.6797 -94.1975 -1.1879 -1.4108 4.3221

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