GENERAL INFO

Title: 000083321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 Cl 1 N 4 O 3 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: -2038.76330057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9660 -3.0973 -3.0625 9.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0414 -183.6044 -188.0208 -47.4361 -12.1614 -5.8966

JOB |

Energies

Energy Value Units
SCF Done: -2038.76321382 Eh
Zero-point correction 0.392658 Eh
Thermal correction to Energy 0.422722 Eh
Thermal correction to Enthalpy 0.423666 Eh
Thermal correction to Gibbs Free Energy 0.327234 Eh
Sum of electronic and zero-point Energies -2038.370556 Eh
Sum of electronic and thermal Energies -2038.340492 Eh
Sum of electronic and thermal Enthalpies -2038.339548 Eh
Sum of electronic and thermal Free Energies -2038.435980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2231 0.5617 -3.7392 9.9681

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1016 -177.1106 -185.9894 -30.6302 33.4502 -3.7542

Report data Creative Commons License
This HTML file Creative Commons License