GENERAL INFO

Title: 000055020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1224.35755208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5300 1.0828 0.6699 1.9905

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8967 -89.5002 -93.5199 -11.5634 -3.1890 -0.7579

JOB |

Energies

Energy Value Units
SCF Done: -1224.35751850 Eh
Zero-point correction 0.255632 Eh
Thermal correction to Energy 0.270649 Eh
Thermal correction to Enthalpy 0.271593 Eh
Thermal correction to Gibbs Free Energy 0.212374 Eh
Sum of electronic and zero-point Energies -1224.101887 Eh
Sum of electronic and thermal Energies -1224.086869 Eh
Sum of electronic and thermal Enthalpies -1224.085925 Eh
Sum of electronic and thermal Free Energies -1224.145145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5403 -0.9962 -0.7728 1.9905

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6960 -89.4014 -93.5804 11.0914 4.3493 -0.2474

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