GENERAL INFO

Title: 000034190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 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: -1418.29884528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0061 0.0036 -5.2305 5.2305

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3207 -122.6458 -122.4305 53.1801 0.0353 0.0384

JOB |

Energies

Energy Value Units
SCF Done: -1418.29884479 Eh
Zero-point correction 0.359595 Eh
Thermal correction to Energy 0.382689 Eh
Thermal correction to Enthalpy 0.383633 Eh
Thermal correction to Gibbs Free Energy 0.302208 Eh
Sum of electronic and zero-point Energies -1417.939250 Eh
Sum of electronic and thermal Energies -1417.916156 Eh
Sum of electronic and thermal Enthalpies -1417.915212 Eh
Sum of electronic and thermal Free Energies -1417.996637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0030 -0.0051 -5.2305 5.2305

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5049 -122.4617 -122.4052 53.2097 -0.0628 -0.0020

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