GENERAL INFO

Title: 000276621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H30O2S2
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: -1649.03128154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2618 5.0573 -0.8128 5.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9120 -157.6924 -152.6370 -33.9728 8.7228 -7.1150

JOB |

Energies

Energy Value Units
SCF Done: -1649.03125861 Eh
Zero-point correction 0.440581 Eh
Thermal correction to Energy 0.467216 Eh
Thermal correction to Enthalpy 0.468161 Eh
Thermal correction to Gibbs Free Energy 0.376961 Eh
Sum of electronic and zero-point Energies -1648.590678 Eh
Sum of electronic and thermal Energies -1648.564042 Eh
Sum of electronic and thermal Enthalpies -1648.563098 Eh
Sum of electronic and thermal Free Energies -1648.654298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5633 4.3807 -2.4883 5.2751

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3476 -142.4154 -161.3938 31.4986 -14.5327 2.4395

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