GENERAL INFO

Title: 000282049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12O4S2
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: -1408.15723021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0015 0.0019 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7867 -104.5544 -96.8637 -10.6069 -1.2305 0.1892

JOB |

Energies

Energy Value Units
SCF Done: -1408.15723909 Eh
Zero-point correction 0.194613 Eh
Thermal correction to Energy 0.210549 Eh
Thermal correction to Enthalpy 0.211493 Eh
Thermal correction to Gibbs Free Energy 0.149549 Eh
Sum of electronic and zero-point Energies -1407.962626 Eh
Sum of electronic and thermal Energies -1407.946690 Eh
Sum of electronic and thermal Enthalpies -1407.945746 Eh
Sum of electronic and thermal Free Energies -1408.007690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0020 -0.0013 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2841 -104.5026 -97.4191 8.5732 -4.7623 2.2133

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