GENERAL INFO

Title: 000174713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 Cl 1 N 4 O 2 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: -2076.60286021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4497 1.3492 -0.3233 2.8153

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.1100 -185.0531 -169.9323 -18.0821 -2.4204 0.1856

JOB |

Energies

Energy Value Units
SCF Done: -2076.60283460 Eh
Zero-point correction 0.384832 Eh
Thermal correction to Energy 0.413683 Eh
Thermal correction to Enthalpy 0.414628 Eh
Thermal correction to Gibbs Free Energy 0.322382 Eh
Sum of electronic and zero-point Energies -2076.218003 Eh
Sum of electronic and thermal Energies -2076.189151 Eh
Sum of electronic and thermal Enthalpies -2076.188207 Eh
Sum of electronic and thermal Free Energies -2076.280453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1606 1.7940 0.2011 2.8155

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.3210 -179.3502 -172.0228 -0.4727 -10.2661 -3.3466

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