GENERAL INFO

Title: 000243918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O5S2
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: -1597.48265433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7240 4.2942 -4.1636 6.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9245 -106.2654 -116.7674 -4.4332 2.9089 2.7977

JOB |

Energies

Energy Value Units
SCF Done: -1597.48259736 Eh
Zero-point correction 0.214315 Eh
Thermal correction to Energy 0.233599 Eh
Thermal correction to Enthalpy 0.234543 Eh
Thermal correction to Gibbs Free Energy 0.162341 Eh
Sum of electronic and zero-point Energies -1597.268282 Eh
Sum of electronic and thermal Energies -1597.248998 Eh
Sum of electronic and thermal Enthalpies -1597.248054 Eh
Sum of electronic and thermal Free Energies -1597.320257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4225 -2.6133 4.8593 6.0258

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2682 -110.3336 -117.3886 -9.9922 -3.2866 -1.4592

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