GENERAL INFO

Title: 000047472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 Cl 3 N 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: -2620.46661911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2125 1.7631 2.1594 4.2535

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.5510 -151.0558 -173.3313 -5.4565 -4.1248 8.4385

JOB |

Energies

Energy Value Units
SCF Done: -2620.46651486 Eh
Zero-point correction 0.311903 Eh
Thermal correction to Energy 0.336125 Eh
Thermal correction to Enthalpy 0.337070 Eh
Thermal correction to Gibbs Free Energy 0.249887 Eh
Sum of electronic and zero-point Energies -2620.154612 Eh
Sum of electronic and thermal Energies -2620.130389 Eh
Sum of electronic and thermal Enthalpies -2620.129445 Eh
Sum of electronic and thermal Free Energies -2620.216628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8714 1.8930 -2.5030 4.2536

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.8815 -159.5236 -169.3595 18.5814 -8.2285 -10.1676

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