GENERAL INFO

Title: 000090349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 Cl 1 N 3 O 3 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: -1982.29653645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3988 -5.1477 -1.9808 10.8977

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9245 -185.7295 -177.8531 -12.0099 -19.1881 -5.9419

JOB |

Energies

Energy Value Units
SCF Done: -1982.29649554 Eh
Zero-point correction 0.356730 Eh
Thermal correction to Energy 0.383504 Eh
Thermal correction to Enthalpy 0.384448 Eh
Thermal correction to Gibbs Free Energy 0.296056 Eh
Sum of electronic and zero-point Energies -1981.939766 Eh
Sum of electronic and thermal Energies -1981.912991 Eh
Sum of electronic and thermal Enthalpies -1981.912047 Eh
Sum of electronic and thermal Free Energies -1982.000439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1864 5.7858 0.9517 10.8982

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9562 -186.0114 -176.2572 18.2104 16.6844 -3.7433

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