GENERAL INFO

Title: 000206205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O2S2
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: -1411.30314978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2248 -0.7008 0.7052 1.5775

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9763 -108.3575 -111.5128 -6.1025 7.5820 -2.7212

JOB |

Energies

Energy Value Units
SCF Done: -1411.30313026 Eh
Zero-point correction 0.233020 Eh
Thermal correction to Energy 0.249272 Eh
Thermal correction to Enthalpy 0.250216 Eh
Thermal correction to Gibbs Free Energy 0.186204 Eh
Sum of electronic and zero-point Energies -1411.070111 Eh
Sum of electronic and thermal Energies -1411.053858 Eh
Sum of electronic and thermal Enthalpies -1411.052914 Eh
Sum of electronic and thermal Free Energies -1411.116927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2048 -0.4190 0.9277 1.5772

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6150 -110.9073 -109.0033 -2.0949 9.5364 -2.7590

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