GENERAL INFO

Title: 000115875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 Cl 1 N 6 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: -1844.35864927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3230 2.2524 -0.6499 2.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2197 -163.8935 -146.6320 3.4825 -0.7870 2.8507

JOB |

Energies

Energy Value Units
SCF Done: -1844.35861575 Eh
Zero-point correction 0.338865 Eh
Thermal correction to Energy 0.363164 Eh
Thermal correction to Enthalpy 0.364108 Eh
Thermal correction to Gibbs Free Energy 0.282764 Eh
Sum of electronic and zero-point Energies -1844.019751 Eh
Sum of electronic and thermal Energies -1843.995452 Eh
Sum of electronic and thermal Enthalpies -1843.994508 Eh
Sum of electronic and thermal Free Energies -1844.075851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9177 -1.8730 -0.2451 2.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7684 -164.2453 -146.2123 0.5056 0.0888 0.7488

Report data Creative Commons License
This HTML file Creative Commons License