GENERAL INFO

Title: 000257592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NO2S2
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: -1386.86697994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2279 2.7826 -0.0057 2.7919

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1703 -101.5445 -104.2706 -11.9029 0.0152 -0.0060

JOB |

Energies

Energy Value Units
SCF Done: -1386.86697676 Eh
Zero-point correction 0.169288 Eh
Thermal correction to Energy 0.184032 Eh
Thermal correction to Enthalpy 0.184977 Eh
Thermal correction to Gibbs Free Energy 0.124340 Eh
Sum of electronic and zero-point Energies -1386.697689 Eh
Sum of electronic and thermal Energies -1386.682944 Eh
Sum of electronic and thermal Enthalpies -1386.682000 Eh
Sum of electronic and thermal Free Energies -1386.742637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1501 2.7879 -0.0010 2.7920

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4718 -100.8898 -104.2706 10.6178 -0.0060 0.0070

Report data Creative Commons License
This HTML file Creative Commons License