GENERAL INFO

Title: 000002813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2131.01589243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9173 2.9265 -1.5959 8.5905

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.8577 -211.2650 -204.4445 19.2502 4.2008 9.0936

JOB |

Energies

Energy Value Units
SCF Done: -2131.01588383 Eh
Zero-point correction 0.330014 Eh
Thermal correction to Energy 0.357807 Eh
Thermal correction to Enthalpy 0.358751 Eh
Thermal correction to Gibbs Free Energy 0.269621 Eh
Sum of electronic and zero-point Energies -2130.685870 Eh
Sum of electronic and thermal Energies -2130.658077 Eh
Sum of electronic and thermal Enthalpies -2130.657133 Eh
Sum of electronic and thermal Free Energies -2130.746263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4716 -3.1718 1.2116 8.2069

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.3128 -210.6453 -202.2668 -15.6027 -4.1931 9.3926

Report data Creative Commons License
This HTML file Creative Commons License