GENERAL INFO

Title: 000079440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 O 2 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: -1339.91874489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2265 -2.8380 1.0364 3.2608

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2263 -98.9786 -102.7168 -5.4845 -24.9332 0.1019

JOB |

Energies

Energy Value Units
SCF Done: -1339.91870179 Eh
Zero-point correction 0.307164 Eh
Thermal correction to Energy 0.326965 Eh
Thermal correction to Enthalpy 0.327909 Eh
Thermal correction to Gibbs Free Energy 0.253513 Eh
Sum of electronic and zero-point Energies -1339.611538 Eh
Sum of electronic and thermal Energies -1339.591737 Eh
Sum of electronic and thermal Enthalpies -1339.590792 Eh
Sum of electronic and thermal Free Energies -1339.665189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3376 -2.2920 -1.8949 3.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0262 -96.9028 -100.1341 10.0059 -21.1580 -0.9929

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