GENERAL INFO

Title: 000097220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 1 N 3 O 4 S 1
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: -1710.10622234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8333 4.6542 1.9286 6.3305

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0088 -139.1387 -128.5497 -18.5804 -7.4574 0.6268

JOB |

Energies

Energy Value Units
SCF Done: -1710.10626784 Eh
Zero-point correction 0.217499 Eh
Thermal correction to Energy 0.238047 Eh
Thermal correction to Enthalpy 0.238991 Eh
Thermal correction to Gibbs Free Energy 0.163810 Eh
Sum of electronic and zero-point Energies -1709.888768 Eh
Sum of electronic and thermal Energies -1709.868221 Eh
Sum of electronic and thermal Enthalpies -1709.867277 Eh
Sum of electronic and thermal Free Energies -1709.942458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2345 4.9899 -2.1730 6.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8610 -134.5100 -128.6133 20.9573 -9.2152 -0.9156

Report data Creative Commons License
This HTML file Creative Commons License