GENERAL INFO

Title: 000247305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H32O2S2
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: -1688.41338726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6606 1.2814 -2.7089 3.0686

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6710 -163.2600 -156.1610 6.6561 19.3242 -0.2349

JOB |

Energies

Energy Value Units
SCF Done: -1688.41349320 Eh
Zero-point correction 0.473944 Eh
Thermal correction to Energy 0.496592 Eh
Thermal correction to Enthalpy 0.497536 Eh
Thermal correction to Gibbs Free Energy 0.426049 Eh
Sum of electronic and zero-point Energies -1687.939550 Eh
Sum of electronic and thermal Energies -1687.916901 Eh
Sum of electronic and thermal Enthalpies -1687.915957 Eh
Sum of electronic and thermal Free Energies -1687.987444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7527 1.4427 2.6010 3.0680

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4232 -163.1638 -154.3406 -5.7489 18.9844 1.0003

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