GENERAL INFO

Title: 000257550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO4S2
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: -1691.54391231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8930 -0.0185 -0.8655 1.2437

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5178 -143.8480 -147.1099 8.5613 4.4420 -8.6542

JOB |

Energies

Energy Value Units
SCF Done: -1691.54392935 Eh
Zero-point correction 0.242057 Eh
Thermal correction to Energy 0.262219 Eh
Thermal correction to Enthalpy 0.263164 Eh
Thermal correction to Gibbs Free Energy 0.190693 Eh
Sum of electronic and zero-point Energies -1691.301873 Eh
Sum of electronic and thermal Energies -1691.281710 Eh
Sum of electronic and thermal Enthalpies -1691.280766 Eh
Sum of electronic and thermal Free Energies -1691.353236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8887 0.2076 0.8447 1.2435

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9337 -149.4358 -142.5198 -6.1868 -2.3721 -7.9518

Report data Creative Commons License
This HTML file Creative Commons License