GENERAL INFO

Title: 000257642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O4S2
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: -1484.12727043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1017 -4.5456 2.3570 5.2376

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2470 -117.3454 -115.1133 5.9307 -1.5561 -0.0731

JOB |

Energies

Energy Value Units
SCF Done: -1484.12722298 Eh
Zero-point correction 0.203514 Eh
Thermal correction to Energy 0.221026 Eh
Thermal correction to Enthalpy 0.221970 Eh
Thermal correction to Gibbs Free Energy 0.155615 Eh
Sum of electronic and zero-point Energies -1483.923709 Eh
Sum of electronic and thermal Energies -1483.906197 Eh
Sum of electronic and thermal Enthalpies -1483.905253 Eh
Sum of electronic and thermal Free Energies -1483.971608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4775 4.8505 -1.3104 5.2372

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6759 -109.3859 -116.5767 7.9691 -3.1885 0.8108

Report data Creative Commons License
This HTML file Creative Commons License