GENERAL INFO

Title: 000259535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16ClNS
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: -1645.25949010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2947 1.9749 0.4427 3.0597

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6435 -140.3378 -143.9102 1.9695 -11.3603 -4.3418

JOB |

Energies

Energy Value Units
SCF Done: -1645.25944806 Eh
Zero-point correction 0.293044 Eh
Thermal correction to Energy 0.312720 Eh
Thermal correction to Enthalpy 0.313665 Eh
Thermal correction to Gibbs Free Energy 0.239922 Eh
Sum of electronic and zero-point Energies -1644.966404 Eh
Sum of electronic and thermal Energies -1644.946728 Eh
Sum of electronic and thermal Enthalpies -1644.945783 Eh
Sum of electronic and thermal Free Energies -1645.019526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4408 -1.7780 0.4911 3.0594

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0789 -140.1704 -144.2485 2.7907 11.2838 3.2455

Report data Creative Commons License
This HTML file Creative Commons License