GENERAL INFO

Title: 000038771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -1262.19870426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6581 -0.0674 -0.1386 0.6759

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2881 -93.2275 -108.1335 2.4319 1.0765 0.4453

JOB |

Energies

Energy Value Units
SCF Done: -1262.19870533 Eh
Zero-point correction 0.246293 Eh
Thermal correction to Energy 0.261453 Eh
Thermal correction to Enthalpy 0.262397 Eh
Thermal correction to Gibbs Free Energy 0.203466 Eh
Sum of electronic and zero-point Energies -1261.952412 Eh
Sum of electronic and thermal Energies -1261.937253 Eh
Sum of electronic and thermal Enthalpies -1261.936308 Eh
Sum of electronic and thermal Free Energies -1261.995239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6552 -0.0713 -0.1520 0.6764

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9358 -93.2837 -107.9293 2.5498 1.5153 1.6848

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