GENERAL INFO

Title: 000215702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15ClN2O3S
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: -1810.45589948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6275 2.5862 4.2757 7.5259

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7229 -152.6519 -150.3689 -8.0919 -21.5334 0.3512

JOB |

Energies

Energy Value Units
SCF Done: -1810.45589466 Eh
Zero-point correction 0.279622 Eh
Thermal correction to Energy 0.301615 Eh
Thermal correction to Enthalpy 0.302559 Eh
Thermal correction to Gibbs Free Energy 0.224927 Eh
Sum of electronic and zero-point Energies -1810.176272 Eh
Sum of electronic and thermal Energies -1810.154280 Eh
Sum of electronic and thermal Enthalpies -1810.153336 Eh
Sum of electronic and thermal Free Energies -1810.230967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5175 -2.3583 4.5427 7.5260

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1182 -153.3292 -150.5499 -6.2428 19.8136 0.4902

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