GENERAL INFO

Title: 000262728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O4S2
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: -1370.10211842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3030 -3.9779 0.5535 4.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2925 -84.9945 -89.9061 8.6474 -11.3981 -3.0862

JOB |

Energies

Energy Value Units
SCF Done: -1370.10210052 Eh
Zero-point correction 0.186084 Eh
Thermal correction to Energy 0.203270 Eh
Thermal correction to Enthalpy 0.204214 Eh
Thermal correction to Gibbs Free Energy 0.137816 Eh
Sum of electronic and zero-point Energies -1369.916017 Eh
Sum of electronic and thermal Energies -1369.898830 Eh
Sum of electronic and thermal Enthalpies -1369.897886 Eh
Sum of electronic and thermal Free Energies -1369.964285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7482 3.5820 0.5781 4.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0236 -91.3719 -92.5259 -13.3508 8.6877 2.5001

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