GENERAL INFO

Title: 000107410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 Cl 1 N 2 O 1 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: -1661.49824183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7953 -4.9200 -0.9208 5.7331

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2463 -123.0794 -143.2109 13.4621 4.6746 1.2577

JOB |

Energies

Energy Value Units
SCF Done: -1661.49826801 Eh
Zero-point correction 0.297140 Eh
Thermal correction to Energy 0.316983 Eh
Thermal correction to Enthalpy 0.317928 Eh
Thermal correction to Gibbs Free Energy 0.248086 Eh
Sum of electronic and zero-point Energies -1661.201128 Eh
Sum of electronic and thermal Energies -1661.181285 Eh
Sum of electronic and thermal Enthalpies -1661.180340 Eh
Sum of electronic and thermal Free Energies -1661.250182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7739 4.2392 -0.8045 5.7324

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2642 -130.2976 -142.8666 16.1798 -4.5820 0.0931

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