GENERAL INFO

Title: 000173981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 Cl 1 N 2 O 3 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: -2041.32342303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0990 6.3588 -3.5531 13.2758

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2708 -196.2638 -181.6231 -33.7444 26.4019 3.6329

JOB |

Energies

Energy Value Units
SCF Done: -2041.32342248 Eh
Zero-point correction 0.361431 Eh
Thermal correction to Energy 0.387721 Eh
Thermal correction to Enthalpy 0.388665 Eh
Thermal correction to Gibbs Free Energy 0.303602 Eh
Sum of electronic and zero-point Energies -2040.961991 Eh
Sum of electronic and thermal Energies -2040.935702 Eh
Sum of electronic and thermal Enthalpies -2040.934758 Eh
Sum of electronic and thermal Free Energies -2041.019820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8557 -7.4049 -1.8950 13.2767

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0763 -195.4559 -186.1499 38.3012 9.2002 -7.8562

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