GENERAL INFO

Title: 000175395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 Cl 1 N 7 O 1 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: -2049.61489589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0258 3.3754 2.0367 4.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.5785 -208.5717 -182.0147 -36.9715 -12.2782 4.8478

JOB |

Energies

Energy Value Units
SCF Done: -2049.61494331 Eh
Zero-point correction 0.343434 Eh
Thermal correction to Energy 0.372968 Eh
Thermal correction to Enthalpy 0.373912 Eh
Thermal correction to Gibbs Free Energy 0.278516 Eh
Sum of electronic and zero-point Energies -2049.271509 Eh
Sum of electronic and thermal Energies -2049.241975 Eh
Sum of electronic and thermal Enthalpies -2049.241031 Eh
Sum of electronic and thermal Free Energies -2049.336427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1394 -3.1433 -2.2768 4.4318

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.1731 -216.2173 -180.2359 34.2078 13.0916 3.8982

Report data Creative Commons License
This HTML file Creative Commons License