GENERAL INFO

Title: 000209403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 Cl 1 N 4 O 1 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: -1967.07943576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1031 -1.0593 -0.9293 1.4130

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4735 -180.5299 -188.0507 -21.9762 10.7302 2.5024

JOB |

Energies

Energy Value Units
SCF Done: -1967.07940941 Eh
Zero-point correction 0.449386 Eh
Thermal correction to Energy 0.476210 Eh
Thermal correction to Enthalpy 0.477154 Eh
Thermal correction to Gibbs Free Energy 0.388621 Eh
Sum of electronic and zero-point Energies -1966.630024 Eh
Sum of electronic and thermal Energies -1966.603199 Eh
Sum of electronic and thermal Enthalpies -1966.602255 Eh
Sum of electronic and thermal Free Energies -1966.690788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1763 -1.1373 -0.8213 1.4139

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5497 -172.8487 -190.6064 -18.7730 12.9188 2.2163

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