GENERAL INFO

Title: 000279785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O3S2
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: -1639.57143468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7934 -7.7312 -1.4055 7.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3657 -141.1275 -147.6357 -12.5637 23.4457 1.4547

JOB |

Energies

Energy Value Units
SCF Done: -1639.57144560 Eh
Zero-point correction 0.273760 Eh
Thermal correction to Energy 0.295549 Eh
Thermal correction to Enthalpy 0.296493 Eh
Thermal correction to Gibbs Free Energy 0.218913 Eh
Sum of electronic and zero-point Energies -1639.297685 Eh
Sum of electronic and thermal Energies -1639.275897 Eh
Sum of electronic and thermal Enthalpies -1639.274953 Eh
Sum of electronic and thermal Free Energies -1639.352533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7743 7.8589 0.1184 7.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6642 -136.5643 -150.6088 8.5415 -23.8008 0.8412

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