GENERAL INFO

Title: 000270454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20OS2
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: -1263.60209561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8119 1.7723 3.1879 4.0727

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8600 -96.4588 -102.1759 7.8183 15.3597 -1.0421

JOB |

Energies

Energy Value Units
SCF Done: -1263.60212264 Eh
Zero-point correction 0.281644 Eh
Thermal correction to Energy 0.299285 Eh
Thermal correction to Enthalpy 0.300229 Eh
Thermal correction to Gibbs Free Energy 0.233484 Eh
Sum of electronic and zero-point Energies -1263.320479 Eh
Sum of electronic and thermal Energies -1263.302837 Eh
Sum of electronic and thermal Enthalpies -1263.301893 Eh
Sum of electronic and thermal Free Energies -1263.368639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8314 -3.6318 -0.2125 4.0730

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4131 -99.6602 -96.9532 16.1426 0.0210 -1.0057

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