GENERAL INFO

Title: 000039526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 Cl 1 N 3 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: -1948.70149294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3889 -3.6954 3.1942 4.9000

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9975 -174.0646 -183.1661 1.4615 13.2207 1.6726

JOB |

Energies

Energy Value Units
SCF Done: -1948.70158283 Eh
Zero-point correction 0.416563 Eh
Thermal correction to Energy 0.441548 Eh
Thermal correction to Enthalpy 0.442492 Eh
Thermal correction to Gibbs Free Energy 0.359547 Eh
Sum of electronic and zero-point Energies -1948.285020 Eh
Sum of electronic and thermal Energies -1948.260035 Eh
Sum of electronic and thermal Enthalpies -1948.259091 Eh
Sum of electronic and thermal Free Energies -1948.342036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2625 4.6510 0.8844 4.8998

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1340 -175.6802 -176.7505 9.8086 -9.8575 3.3889

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