GENERAL INFO

Title: 000272474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O5S2
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: -1559.09810001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5510 -1.6959 0.1140 4.8581

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7138 -115.0199 -111.9336 30.8370 2.4154 -0.5477

JOB |

Energies

Energy Value Units
SCF Done: -1559.09815866 Eh
Zero-point correction 0.206506 Eh
Thermal correction to Energy 0.224348 Eh
Thermal correction to Enthalpy 0.225293 Eh
Thermal correction to Gibbs Free Energy 0.159499 Eh
Sum of electronic and zero-point Energies -1558.891653 Eh
Sum of electronic and thermal Energies -1558.873810 Eh
Sum of electronic and thermal Enthalpies -1558.872866 Eh
Sum of electronic and thermal Free Energies -1558.938660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4382 1.9593 0.2628 4.8586

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6786 -117.7134 -111.5070 30.3861 -4.0398 -0.5838

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