GENERAL INFO

Title: 000017643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11572
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: -1224.34939256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2165 0.2001 -0.0058 2.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2316 -95.8644 -90.1362 -4.1723 -0.1009 -0.1098

JOB |

Energies

Energy Value Units
SCF Done: -1224.34939637 Eh
Zero-point correction 0.252486 Eh
Thermal correction to Energy 0.268512 Eh
Thermal correction to Enthalpy 0.269456 Eh
Thermal correction to Gibbs Free Energy 0.206263 Eh
Sum of electronic and zero-point Energies -1224.096910 Eh
Sum of electronic and thermal Energies -1224.080885 Eh
Sum of electronic and thermal Enthalpies -1224.079941 Eh
Sum of electronic and thermal Free Energies -1224.143133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2170 -0.1945 0.0016 2.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2169 -95.8383 -90.1343 3.9983 0.0318 0.0176

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