GENERAL INFO

Title: 000252157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O5S2
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: -1598.34340086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2005 2.5613 -2.9505 4.4842

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6779 -114.5645 -121.6183 -9.2800 18.3192 4.5086

JOB |

Energies

Energy Value Units
SCF Done: -1598.34355412 Eh
Zero-point correction 0.235370 Eh
Thermal correction to Energy 0.254110 Eh
Thermal correction to Enthalpy 0.255054 Eh
Thermal correction to Gibbs Free Energy 0.188939 Eh
Sum of electronic and zero-point Energies -1598.108184 Eh
Sum of electronic and thermal Energies -1598.089445 Eh
Sum of electronic and thermal Enthalpies -1598.088500 Eh
Sum of electronic and thermal Free Energies -1598.154615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5695 2.7866 2.3956 4.4840

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7420 -125.6163 -113.8263 20.3296 10.0084 -5.1025

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