GENERAL INFO

Title: 000191085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 Cl 1 N 4 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: -2116.22874122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1909 0.2716 -1.9888 7.4658

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.8656 -202.4750 -184.4908 14.6915 -21.1017 -8.5230

JOB |

Energies

Energy Value Units
SCF Done: -2116.22864320 Eh
Zero-point correction 0.428513 Eh
Thermal correction to Energy 0.460034 Eh
Thermal correction to Enthalpy 0.460978 Eh
Thermal correction to Gibbs Free Energy 0.360798 Eh
Sum of electronic and zero-point Energies -2115.800130 Eh
Sum of electronic and thermal Energies -2115.768610 Eh
Sum of electronic and thermal Enthalpies -2115.767665 Eh
Sum of electronic and thermal Free Energies -2115.867845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2520 0.3157 1.7505 7.4669

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.3251 -206.1087 -180.0535 -5.2686 24.8791 2.5453

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