GENERAL INFO

Title: 000180631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106722
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: -2671.58245488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4711 2.3781 -3.5817 4.3251

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5815 -225.8681 -215.3033 14.8834 3.9351 4.1037

JOB |

Energies

Energy Value Units
SCF Done: -2671.58226689 Eh
Zero-point correction 0.422046 Eh
Thermal correction to Energy 0.453897 Eh
Thermal correction to Enthalpy 0.454841 Eh
Thermal correction to Gibbs Free Energy 0.353502 Eh
Sum of electronic and zero-point Energies -2671.160221 Eh
Sum of electronic and thermal Energies -2671.128370 Eh
Sum of electronic and thermal Enthalpies -2671.127425 Eh
Sum of electronic and thermal Free Energies -2671.228764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7266 2.6286 3.3585 4.3264

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2136 -225.6720 -215.1063 -14.2461 8.1322 -4.8962

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