GENERAL INFO

Title: 000196806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -1940.85244002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8820 -1.3713 0.6462 1.7539

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9244 -160.6555 -170.7261 3.8384 -28.6877 -13.4697

JOB |

Energies

Energy Value Units
SCF Done: -1940.85243402 Eh
Zero-point correction 0.297584 Eh
Thermal correction to Energy 0.322496 Eh
Thermal correction to Enthalpy 0.323440 Eh
Thermal correction to Gibbs Free Energy 0.240774 Eh
Sum of electronic and zero-point Energies -1940.554850 Eh
Sum of electronic and thermal Energies -1940.529938 Eh
Sum of electronic and thermal Enthalpies -1940.528994 Eh
Sum of electronic and thermal Free Energies -1940.611660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9620 -1.3165 0.6469 1.7542

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3723 -160.8610 -171.0044 2.8490 -29.4358 -11.8894

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