GENERAL INFO

Title: 000214956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28ClN3S
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: -1875.89869698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1949 1.2834 -0.6894 1.8842

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8136 -177.4499 -168.3423 5.7290 4.8683 -7.5376

JOB |

Energies

Energy Value Units
SCF Done: -1875.89863368 Eh
Zero-point correction 0.455541 Eh
Thermal correction to Energy 0.481588 Eh
Thermal correction to Enthalpy 0.482533 Eh
Thermal correction to Gibbs Free Energy 0.396944 Eh
Sum of electronic and zero-point Energies -1875.443092 Eh
Sum of electronic and thermal Energies -1875.417045 Eh
Sum of electronic and thermal Enthalpies -1875.416101 Eh
Sum of electronic and thermal Free Energies -1875.501690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4636 0.8617 -0.8184 1.8853

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7377 -175.3690 -166.8272 6.0236 5.7921 -5.3350

Report data Creative Commons License
This HTML file Creative Commons License