GENERAL INFO

Title: 000062090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 O 1 S 2
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: -1186.29905519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6231 -0.7523 1.6505 1.9179

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5389 -88.4756 -81.7940 -11.6548 -1.9612 0.4043

JOB |

Energies

Energy Value Units
SCF Done: -1186.29903555 Eh
Zero-point correction 0.244277 Eh
Thermal correction to Energy 0.259090 Eh
Thermal correction to Enthalpy 0.260034 Eh
Thermal correction to Gibbs Free Energy 0.202947 Eh
Sum of electronic and zero-point Energies -1186.054759 Eh
Sum of electronic and thermal Energies -1186.039945 Eh
Sum of electronic and thermal Enthalpies -1186.039001 Eh
Sum of electronic and thermal Free Energies -1186.096089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6507 -0.4588 1.7448 1.9179

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6695 -86.6256 -81.9225 -11.3013 1.4059 2.0764

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