GENERAL INFO

Title: 000155915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 Cl 1 N 1 O 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: -2098.37962277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5854 -0.0206 1.2111 2.8551

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2054 -175.0662 -189.4331 -14.4508 3.2470 -5.6734

JOB |

Energies

Energy Value Units
SCF Done: -2098.37961448 Eh
Zero-point correction 0.356307 Eh
Thermal correction to Energy 0.384454 Eh
Thermal correction to Enthalpy 0.385398 Eh
Thermal correction to Gibbs Free Energy 0.294427 Eh
Sum of electronic and zero-point Energies -2098.023307 Eh
Sum of electronic and thermal Energies -2097.995161 Eh
Sum of electronic and thermal Enthalpies -2097.994217 Eh
Sum of electronic and thermal Free Energies -2098.085187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4950 1.3218 0.4163 2.8540

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1231 -182.7576 -181.0217 -7.3592 11.5942 -10.3653

Report data Creative Commons License
This HTML file Creative Commons License