GENERAL INFO

Title: 000021992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13952
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: -1183.68635533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1521 -0.0126 -0.2118 1.1715

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6915 -79.8956 -95.1541 -3.2000 -0.0577 3.3060

JOB |

Energies

Energy Value Units
SCF Done: -1183.68640624 Eh
Zero-point correction 0.191417 Eh
Thermal correction to Energy 0.203047 Eh
Thermal correction to Enthalpy 0.203991 Eh
Thermal correction to Gibbs Free Energy 0.153195 Eh
Sum of electronic and zero-point Energies -1183.494990 Eh
Sum of electronic and thermal Energies -1183.483359 Eh
Sum of electronic and thermal Enthalpies -1183.482415 Eh
Sum of electronic and thermal Free Energies -1183.533212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1473 0.1207 -0.2026 1.1713

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2738 -79.5498 -95.7485 -2.7124 -0.8540 1.1846

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