GENERAL INFO

Title: 000059899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 Cl 1 N 3 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: -2060.95679624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1118 2.8188 0.8606 2.9494

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6412 -191.8778 -180.3126 -21.6938 -4.0186 -16.9710

JOB |

Energies

Energy Value Units
SCF Done: -2060.95676690 Eh
Zero-point correction 0.411695 Eh
Thermal correction to Energy 0.441946 Eh
Thermal correction to Enthalpy 0.442890 Eh
Thermal correction to Gibbs Free Energy 0.345891 Eh
Sum of electronic and zero-point Energies -2060.545072 Eh
Sum of electronic and thermal Energies -2060.514821 Eh
Sum of electronic and thermal Enthalpies -2060.513876 Eh
Sum of electronic and thermal Free Energies -2060.610876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8508 -0.7001 0.2842 2.9492

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.0772 -164.2177 -173.9546 10.9153 14.9093 4.7460

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