GENERAL INFO

Title: 000090267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57525
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: -2116.01976806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9899 2.2316 5.0340 6.8001

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.0955 -225.5609 -182.6332 30.5601 -15.2755 -26.2842

JOB |

Energies

Energy Value Units
SCF Done: -2116.01969878 Eh
Zero-point correction 0.430918 Eh
Thermal correction to Energy 0.460313 Eh
Thermal correction to Enthalpy 0.461257 Eh
Thermal correction to Gibbs Free Energy 0.366372 Eh
Sum of electronic and zero-point Energies -2115.588781 Eh
Sum of electronic and thermal Energies -2115.559386 Eh
Sum of electronic and thermal Enthalpies -2115.558441 Eh
Sum of electronic and thermal Free Energies -2115.653327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8992 1.9979 5.2007 6.8002

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.8069 -223.3221 -183.8875 31.0473 -13.7350 -28.8547

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