GENERAL INFO

Title: 000276619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174639
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: -1688.28895489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8967 5.8503 -0.7450 5.9654

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0637 -167.2483 -159.7786 -37.7989 8.2078 -5.6875

JOB |

Energies

Energy Value Units
SCF Done: -1688.28881892 Eh
Zero-point correction 0.467693 Eh
Thermal correction to Energy 0.497096 Eh
Thermal correction to Enthalpy 0.498040 Eh
Thermal correction to Gibbs Free Energy 0.399089 Eh
Sum of electronic and zero-point Energies -1687.821126 Eh
Sum of electronic and thermal Energies -1687.791723 Eh
Sum of electronic and thermal Enthalpies -1687.790779 Eh
Sum of electronic and thermal Free Energies -1687.889730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3938 5.3502 -2.2387 5.9648

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9266 -149.8206 -166.6926 36.5958 -12.0255 4.5353

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