GENERAL INFO

Title: 000235408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20S2
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: -1264.54935909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6089 0.3300 -1.8367 1.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5579 -100.3680 -106.3443 -1.2854 3.3439 -3.7486

JOB |

Energies

Energy Value Units
SCF Done: -1264.54939598 Eh
Zero-point correction 0.287372 Eh
Thermal correction to Energy 0.304291 Eh
Thermal correction to Enthalpy 0.305235 Eh
Thermal correction to Gibbs Free Energy 0.243355 Eh
Sum of electronic and zero-point Energies -1264.262024 Eh
Sum of electronic and thermal Energies -1264.245105 Eh
Sum of electronic and thermal Enthalpies -1264.244161 Eh
Sum of electronic and thermal Free Energies -1264.306041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6803 0.2959 -1.8167 1.9623

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6747 -100.1451 -105.9014 -1.3086 2.9315 -4.0123

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