GENERAL INFO

Title: 000227358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O4S2
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: -1486.68568944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0738 1.0295 0.0616 1.4889

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1126 -99.3899 -116.3335 -6.1025 -2.8274 -0.5386

JOB |

Energies

Energy Value Units
SCF Done: -1486.68569099 Eh
Zero-point correction 0.251227 Eh
Thermal correction to Energy 0.268962 Eh
Thermal correction to Enthalpy 0.269906 Eh
Thermal correction to Gibbs Free Energy 0.203487 Eh
Sum of electronic and zero-point Energies -1486.434464 Eh
Sum of electronic and thermal Energies -1486.416729 Eh
Sum of electronic and thermal Enthalpies -1486.415785 Eh
Sum of electronic and thermal Free Energies -1486.482204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4879 -0.0424 0.0369 1.4890

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7324 -106.9689 -116.1100 -1.9280 1.2868 2.8284

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