GENERAL INFO

Title: 000064709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 Cl 1 N 3 O 7 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: -2281.67390019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0170 0.0480 1.4380 8.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2531 -201.4049 -200.7414 -2.4501 -18.9582 -14.5545

JOB |

Energies

Energy Value Units
SCF Done: -2281.67394944 Eh
Zero-point correction 0.347662 Eh
Thermal correction to Energy 0.378281 Eh
Thermal correction to Enthalpy 0.379225 Eh
Thermal correction to Gibbs Free Energy 0.283908 Eh
Sum of electronic and zero-point Energies -2281.326288 Eh
Sum of electronic and thermal Energies -2281.295668 Eh
Sum of electronic and thermal Enthalpies -2281.294724 Eh
Sum of electronic and thermal Free Energies -2281.390041 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7400 -1.4228 -2.1026 8.1458

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2908 -188.4678 -217.4384 -11.0347 -4.2279 -1.3252

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