GENERAL INFO

Title: 000148717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 Cl 1 N 2 O 2 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: -1851.93709295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2323 2.9678 1.7170 7.1132

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7945 -141.9130 -168.9894 -8.8824 2.1904 -2.4455

JOB |

Energies

Energy Value Units
SCF Done: -1851.93710499 Eh
Zero-point correction 0.339714 Eh
Thermal correction to Energy 0.362348 Eh
Thermal correction to Enthalpy 0.363292 Eh
Thermal correction to Gibbs Free Energy 0.288628 Eh
Sum of electronic and zero-point Energies -1851.597391 Eh
Sum of electronic and thermal Energies -1851.574757 Eh
Sum of electronic and thermal Enthalpies -1851.573813 Eh
Sum of electronic and thermal Free Energies -1851.648477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8637 2.4332 -3.2075 7.1128

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9059 -142.0029 -167.6767 8.8713 3.4306 -3.0358

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