GENERAL INFO

Title: 000297393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O6S2
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: -1596.18710334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0210 -0.2644 0.1597 0.3095

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3819 -117.1327 -128.6615 3.2925 32.3667 1.6936

JOB |

Energies

Energy Value Units
SCF Done: -1596.18709947 Eh
Zero-point correction 0.198973 Eh
Thermal correction to Energy 0.220191 Eh
Thermal correction to Enthalpy 0.221135 Eh
Thermal correction to Gibbs Free Energy 0.144574 Eh
Sum of electronic and zero-point Energies -1595.988126 Eh
Sum of electronic and thermal Energies -1595.966909 Eh
Sum of electronic and thermal Enthalpies -1595.965965 Eh
Sum of electronic and thermal Free Energies -1596.042525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0477 0.2830 0.1165 0.3098

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1006 -117.6749 -121.4987 -3.5524 -36.4484 -1.1415

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