GENERAL INFO

Title: 000223140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20O2S2
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: -1300.67929750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8680 2.4170 1.5200 3.4120

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2090 -101.2343 -99.3713 6.2503 3.6110 -8.0464

JOB |

Energies

Energy Value Units
SCF Done: -1300.67930363 Eh
Zero-point correction 0.280544 Eh
Thermal correction to Energy 0.298627 Eh
Thermal correction to Enthalpy 0.299572 Eh
Thermal correction to Gibbs Free Energy 0.227469 Eh
Sum of electronic and zero-point Energies -1300.398759 Eh
Sum of electronic and thermal Energies -1300.380676 Eh
Sum of electronic and thermal Enthalpies -1300.379732 Eh
Sum of electronic and thermal Free Energies -1300.451835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0262 -2.6748 0.6197 3.4124

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7938 -104.9777 -94.4553 6.5815 -1.2780 5.3379

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