GENERAL INFO

Title: 000245236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26O3S2
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: -1760.01162610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5237 -1.3151 -5.3829 5.7469

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.4245 -148.7682 -160.0539 16.8689 -3.9508 -1.0029

JOB |

Energies

Energy Value Units
SCF Done: -1760.01172043 Eh
Zero-point correction 0.415880 Eh
Thermal correction to Energy 0.438267 Eh
Thermal correction to Enthalpy 0.439211 Eh
Thermal correction to Gibbs Free Energy 0.365957 Eh
Sum of electronic and zero-point Energies -1759.595840 Eh
Sum of electronic and thermal Energies -1759.573454 Eh
Sum of electronic and thermal Enthalpies -1759.572510 Eh
Sum of electronic and thermal Free Energies -1759.645764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0676 1.4333 5.4620 5.7470

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.2355 -148.5934 -158.2556 -16.2926 -2.6817 -2.4771

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