GENERAL INFO

Title: 000211028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12OS2
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: -1258.83108928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8461 -1.4967 -0.5260 1.7980

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5465 -85.5647 -100.6343 -12.0453 -1.3244 3.0588

JOB |

Energies

Energy Value Units
SCF Done: -1258.83118232 Eh
Zero-point correction 0.194826 Eh
Thermal correction to Energy 0.207702 Eh
Thermal correction to Enthalpy 0.208647 Eh
Thermal correction to Gibbs Free Energy 0.155275 Eh
Sum of electronic and zero-point Energies -1258.636357 Eh
Sum of electronic and thermal Energies -1258.623480 Eh
Sum of electronic and thermal Enthalpies -1258.622536 Eh
Sum of electronic and thermal Free Energies -1258.675907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7881 1.6147 0.0686 1.7981

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1833 -85.8561 -101.1380 12.0263 -1.8003 -1.2768

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