GENERAL INFO

Title: 000261827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20S2
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: -1188.46698724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9484 2.7191 2.0672 3.5449

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8707 -96.5022 -91.4212 -1.3729 3.4839 -3.4141

JOB |

Energies

Energy Value Units
SCF Done: -1188.46699459 Eh
Zero-point correction 0.274897 Eh
Thermal correction to Energy 0.289963 Eh
Thermal correction to Enthalpy 0.290907 Eh
Thermal correction to Gibbs Free Energy 0.232627 Eh
Sum of electronic and zero-point Energies -1188.192098 Eh
Sum of electronic and thermal Energies -1188.177032 Eh
Sum of electronic and thermal Enthalpies -1188.176088 Eh
Sum of electronic and thermal Free Energies -1188.234368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0035 2.2690 -2.5321 3.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8458 -94.1933 -91.5048 1.5174 2.4737 3.7578

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