GENERAL INFO

Title: 000014407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 Cl 2 N 1 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: -2108.19587406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3134 0.3944 3.0293 3.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6668 -158.2521 -162.0478 2.6574 1.1675 -6.4343

JOB |

Energies

Energy Value Units
SCF Done: -2108.19584032 Eh
Zero-point correction 0.350620 Eh
Thermal correction to Energy 0.373448 Eh
Thermal correction to Enthalpy 0.374392 Eh
Thermal correction to Gibbs Free Energy 0.295965 Eh
Sum of electronic and zero-point Energies -2107.845220 Eh
Sum of electronic and thermal Energies -2107.822392 Eh
Sum of electronic and thermal Enthalpies -2107.821448 Eh
Sum of electronic and thermal Free Energies -2107.899875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8905 -0.8308 2.3748 3.8321

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5436 -163.7943 -156.7631 2.0065 -0.0348 6.0209

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