GENERAL INFO

Title: 000041741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 Cl 1 N 2 O 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: -1778.03188489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3359 2.5036 -1.7331 3.3251

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7371 -152.2579 -151.4666 4.0549 -9.5898 -9.0761

JOB |

Energies

Energy Value Units
SCF Done: -1778.03183780 Eh
Zero-point correction 0.359123 Eh
Thermal correction to Energy 0.381096 Eh
Thermal correction to Enthalpy 0.382041 Eh
Thermal correction to Gibbs Free Energy 0.307210 Eh
Sum of electronic and zero-point Energies -1777.672715 Eh
Sum of electronic and thermal Energies -1777.650741 Eh
Sum of electronic and thermal Enthalpies -1777.649797 Eh
Sum of electronic and thermal Free Energies -1777.724628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7137 0.1781 1.9140 3.3256

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5051 -157.9543 -149.3155 0.4069 -13.3814 -3.6515

Report data Creative Commons License
This HTML file Creative Commons License