GENERAL INFO

Title: 000270400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O3S2
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: -1487.46751424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8903 -3.4480 -0.2472 5.9887

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0094 -121.1524 -116.5934 7.1656 6.2220 -6.4617

JOB |

Energies

Energy Value Units
SCF Done: -1487.46750385 Eh
Zero-point correction 0.256948 Eh
Thermal correction to Energy 0.274233 Eh
Thermal correction to Enthalpy 0.275178 Eh
Thermal correction to Gibbs Free Energy 0.209474 Eh
Sum of electronic and zero-point Energies -1487.210556 Eh
Sum of electronic and thermal Energies -1487.193271 Eh
Sum of electronic and thermal Enthalpies -1487.192326 Eh
Sum of electronic and thermal Free Energies -1487.258030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8211 -3.5278 -0.4203 5.9887

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3809 -119.5942 -117.3074 8.9821 6.7729 -6.5756

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