GENERAL INFO

Title: 000229685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H30O6S2
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: -1797.21619273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 0.0063 -1.1518 1.1518

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7386 -170.0579 -162.2516 -42.8953 -0.2656 -0.1711

JOB |

Energies

Energy Value Units
SCF Done: -1797.21618210 Eh
Zero-point correction 0.430046 Eh
Thermal correction to Energy 0.460819 Eh
Thermal correction to Enthalpy 0.461764 Eh
Thermal correction to Gibbs Free Energy 0.358583 Eh
Sum of electronic and zero-point Energies -1796.786136 Eh
Sum of electronic and thermal Energies -1796.755363 Eh
Sum of electronic and thermal Enthalpies -1796.754419 Eh
Sum of electronic and thermal Free Energies -1796.857599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 0.0194 1.1517 1.1519

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8337 -168.9638 -162.1182 43.8057 -0.6181 0.0495

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