GENERAL INFO

Title: 000024208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -1300.56469713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0270 3.2440 -1.8574 4.8100

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4410 -104.0353 -103.3569 10.0108 -10.4133 1.6958

JOB |

Energies

Energy Value Units
SCF Done: -1300.56461581 Eh
Zero-point correction 0.277422 Eh
Thermal correction to Energy 0.295380 Eh
Thermal correction to Enthalpy 0.296324 Eh
Thermal correction to Gibbs Free Energy 0.228440 Eh
Sum of electronic and zero-point Energies -1300.287194 Eh
Sum of electronic and thermal Energies -1300.269236 Eh
Sum of electronic and thermal Enthalpies -1300.268291 Eh
Sum of electronic and thermal Free Energies -1300.336175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0959 -3.6278 0.6247 4.8100

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6242 -104.0550 -101.4960 -10.3079 5.9534 -0.2859

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