GENERAL INFO

Title: 000082454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 Cl 2 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: -2517.71702335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.3162 -0.0788 0.3114 14.3198

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.1157 -187.7974 -198.2531 14.3978 11.6840 4.6608

JOB |

Energies

Energy Value Units
SCF Done: -2517.71700358 Eh
Zero-point correction 0.356433 Eh
Thermal correction to Energy 0.385995 Eh
Thermal correction to Enthalpy 0.386939 Eh
Thermal correction to Gibbs Free Energy 0.290745 Eh
Sum of electronic and zero-point Energies -2517.360571 Eh
Sum of electronic and thermal Energies -2517.331009 Eh
Sum of electronic and thermal Enthalpies -2517.330065 Eh
Sum of electronic and thermal Free Energies -2517.426258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.3195 -0.0353 0.0159 14.3196

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5780 -187.9056 -198.5955 -13.4921 12.4167 -4.6077

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