GENERAL INFO

Title: 000148848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 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: -2057.21142962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4356 -0.3565 8.3585 8.3774

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.5772 -171.1131 -177.3495 -3.9460 -40.5746 9.0771

JOB |

Energies

Energy Value Units
SCF Done: -2057.21138939 Eh
Zero-point correction 0.345103 Eh
Thermal correction to Energy 0.372411 Eh
Thermal correction to Enthalpy 0.373355 Eh
Thermal correction to Gibbs Free Energy 0.284261 Eh
Sum of electronic and zero-point Energies -2056.866286 Eh
Sum of electronic and thermal Energies -2056.838979 Eh
Sum of electronic and thermal Enthalpies -2056.838034 Eh
Sum of electronic and thermal Free Energies -2056.927128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8991 -4.3599 7.0973 8.3779

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.1096 -158.2819 -187.3492 -10.7265 32.3696 -4.6077

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