GENERAL INFO

Title: 000148412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 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: -2020.50781362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1182 2.9956 -0.4230 5.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3270 -176.0092 -174.7235 -16.4426 -0.4925 2.0581

JOB |

Energies

Energy Value Units
SCF Done: -2020.50779645 Eh
Zero-point correction 0.362699 Eh
Thermal correction to Energy 0.390507 Eh
Thermal correction to Enthalpy 0.391451 Eh
Thermal correction to Gibbs Free Energy 0.302258 Eh
Sum of electronic and zero-point Energies -2020.145097 Eh
Sum of electronic and thermal Energies -2020.117290 Eh
Sum of electronic and thermal Enthalpies -2020.116346 Eh
Sum of electronic and thermal Free Energies -2020.205539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4788 2.2973 -0.2531 5.9463

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6102 -171.9803 -174.7620 15.0025 -2.3093 -0.7814

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