GENERAL INFO

Title: 000170871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -1299.49817128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5463 0.5214 1.4365 2.1741

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4613 -109.2538 -95.8398 -3.5750 -2.6943 -1.8819

JOB |

Energies

Energy Value Units
SCF Done: -1299.49815266 Eh
Zero-point correction 0.253077 Eh
Thermal correction to Energy 0.270886 Eh
Thermal correction to Enthalpy 0.271831 Eh
Thermal correction to Gibbs Free Energy 0.201793 Eh
Sum of electronic and zero-point Energies -1299.245076 Eh
Sum of electronic and thermal Energies -1299.227266 Eh
Sum of electronic and thermal Enthalpies -1299.226322 Eh
Sum of electronic and thermal Free Energies -1299.296360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5589 0.6124 1.3863 2.1741

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5885 -109.3453 -95.6796 -4.2636 -3.3596 -1.3072

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