GENERAL INFO

Title: 000128069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 Cl 1 N 3 O 5 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: -2132.60105680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2972 -3.9121 3.5983 6.8351

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.2639 -178.4436 -185.3113 7.8146 20.8697 5.9057

JOB |

Energies

Energy Value Units
SCF Done: -2132.60095308 Eh
Zero-point correction 0.365156 Eh
Thermal correction to Energy 0.393933 Eh
Thermal correction to Enthalpy 0.394877 Eh
Thermal correction to Gibbs Free Energy 0.300797 Eh
Sum of electronic and zero-point Energies -2132.235797 Eh
Sum of electronic and thermal Energies -2132.207020 Eh
Sum of electronic and thermal Enthalpies -2132.206076 Eh
Sum of electronic and thermal Free Energies -2132.300156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2950 4.3136 4.1537 6.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.0386 -172.4395 -187.8949 0.5023 -18.8909 -7.5009

Report data Creative Commons License
This HTML file Creative Commons License