GENERAL INFO

Title: 000090079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 Cl 1 N 3 O 3 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: -1788.46613356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6342 2.9128 2.2391 3.7283

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5586 -135.1172 -142.6558 17.2102 8.7515 -13.6630

JOB |

Energies

Energy Value Units
SCF Done: -1788.46611019 Eh
Zero-point correction 0.261813 Eh
Thermal correction to Energy 0.283777 Eh
Thermal correction to Enthalpy 0.284722 Eh
Thermal correction to Gibbs Free Energy 0.208722 Eh
Sum of electronic and zero-point Energies -1788.204297 Eh
Sum of electronic and thermal Energies -1788.182333 Eh
Sum of electronic and thermal Enthalpies -1788.181389 Eh
Sum of electronic and thermal Free Energies -1788.257388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5329 2.0176 3.0892 3.7280

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5217 -126.2656 -152.8692 11.7987 12.3296 -8.8452

Report data Creative Commons License
This HTML file Creative Commons License