GENERAL INFO

Title: 000282881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24O2S2
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: -1417.23107127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4992 3.6306 -1.8266 4.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2791 -124.9627 -119.4408 -14.8503 0.1237 7.1373

JOB |

Energies

Energy Value Units
SCF Done: -1417.23111033 Eh
Zero-point correction 0.342708 Eh
Thermal correction to Energy 0.363045 Eh
Thermal correction to Enthalpy 0.363989 Eh
Thermal correction to Gibbs Free Energy 0.293636 Eh
Sum of electronic and zero-point Energies -1416.888402 Eh
Sum of electronic and thermal Energies -1416.868065 Eh
Sum of electronic and thermal Enthalpies -1416.867121 Eh
Sum of electronic and thermal Free Energies -1416.937474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6455 -3.7675 -2.0383 4.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3008 -130.2743 -119.8382 -9.3416 2.1809 -8.2302

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