GENERAL INFO

Title: 000116632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 Cl 2 N 5 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: -2476.99130884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7760 6.8370 5.7443 12.5204

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.1619 -201.5909 -195.5553 25.4278 -25.6680 -4.0046

JOB |

Energies

Energy Value Units
SCF Done: -2476.99119975 Eh
Zero-point correction 0.370689 Eh
Thermal correction to Energy 0.400949 Eh
Thermal correction to Enthalpy 0.401893 Eh
Thermal correction to Gibbs Free Energy 0.305589 Eh
Sum of electronic and zero-point Energies -2476.620510 Eh
Sum of electronic and thermal Energies -2476.590251 Eh
Sum of electronic and thermal Enthalpies -2476.589307 Eh
Sum of electronic and thermal Free Energies -2476.685611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9430 -7.3360 4.7930 12.5207

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3976 -202.4026 -195.1463 26.4445 26.5985 1.3144

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