GENERAL INFO

Title: 000256560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21ClN2O2S
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: -1853.18209380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8182 0.3586 -3.5881 4.0384

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8035 -178.8735 -157.9192 -13.8468 5.2026 -4.2699

JOB |

Energies

Energy Value Units
SCF Done: -1853.18205158 Eh
Zero-point correction 0.363011 Eh
Thermal correction to Energy 0.387389 Eh
Thermal correction to Enthalpy 0.388333 Eh
Thermal correction to Gibbs Free Energy 0.305804 Eh
Sum of electronic and zero-point Energies -1852.819041 Eh
Sum of electronic and thermal Energies -1852.794662 Eh
Sum of electronic and thermal Enthalpies -1852.793718 Eh
Sum of electronic and thermal Free Energies -1852.876248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1659 -1.8718 2.8481 4.0381

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0413 -167.2092 -166.5134 15.6745 2.6209 -12.0102

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