GENERAL INFO

Title: 000287486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H32O4S2
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: -1686.18948576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2850 -3.6527 5.1664 6.7272

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9874 -145.6529 -151.4520 1.9518 -14.6917 -11.5442

JOB |

Energies

Energy Value Units
SCF Done: -1686.18945992 Eh
Zero-point correction 0.448823 Eh
Thermal correction to Energy 0.477850 Eh
Thermal correction to Enthalpy 0.478794 Eh
Thermal correction to Gibbs Free Energy 0.384205 Eh
Sum of electronic and zero-point Energies -1685.740637 Eh
Sum of electronic and thermal Energies -1685.711610 Eh
Sum of electronic and thermal Enthalpies -1685.710666 Eh
Sum of electronic and thermal Free Energies -1685.805255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4336 4.1141 4.7332 6.7269

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0975 -142.4077 -156.3306 4.0927 12.0241 11.2234

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