GENERAL INFO

Title: 000057619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -1222.94002275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3745 -0.0975 0.0905 1.3809

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7152 -86.9663 -100.7206 2.1659 2.7571 3.7953

JOB |

Energies

Energy Value Units
SCF Done: -1222.94004423 Eh
Zero-point correction 0.218760 Eh
Thermal correction to Energy 0.231958 Eh
Thermal correction to Enthalpy 0.232902 Eh
Thermal correction to Gibbs Free Energy 0.178596 Eh
Sum of electronic and zero-point Energies -1222.721285 Eh
Sum of electronic and thermal Energies -1222.708086 Eh
Sum of electronic and thermal Enthalpies -1222.707142 Eh
Sum of electronic and thermal Free Energies -1222.761448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3708 0.1478 0.0793 1.3810

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5356 -88.6261 -99.1199 1.4122 -3.2504 -5.7252

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