GENERAL INFO

Title: 000114978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 Cl 2 N 3 O 4 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: -2671.58291504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4868 -4.8933 -0.3136 5.1238

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.8349 -228.0289 -215.3178 15.7396 -16.7538 -15.3368

JOB |

Energies

Energy Value Units
SCF Done: -2671.58268818 Eh
Zero-point correction 0.421528 Eh
Thermal correction to Energy 0.452734 Eh
Thermal correction to Enthalpy 0.453678 Eh
Thermal correction to Gibbs Free Energy 0.353870 Eh
Sum of electronic and zero-point Energies -2671.161160 Eh
Sum of electronic and thermal Energies -2671.129954 Eh
Sum of electronic and thermal Enthalpies -2671.129010 Eh
Sum of electronic and thermal Free Energies -2671.228818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3155 4.7248 1.4821 5.1236

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.5572 -219.2276 -222.8358 -20.6945 11.6973 -17.6583

Report data Creative Commons License
This HTML file Creative Commons License