GENERAL INFO

Title: 000103137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 21 Cl 1 N 4 O 3 S 2
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: -2587.72990281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.7352 1.9824 0.0744 16.8524

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.9502 -213.5865 -209.3608 13.2252 13.1673 -3.1405

JOB |

Energies

Energy Value Units
SCF Done: -2587.72981180 Eh
Zero-point correction 0.394299 Eh
Thermal correction to Energy 0.425821 Eh
Thermal correction to Enthalpy 0.426765 Eh
Thermal correction to Gibbs Free Energy 0.327483 Eh
Sum of electronic and zero-point Energies -2587.335513 Eh
Sum of electronic and thermal Energies -2587.303991 Eh
Sum of electronic and thermal Enthalpies -2587.303047 Eh
Sum of electronic and thermal Free Energies -2587.402329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.5411 2.3305 2.2330 16.8530

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.6352 -206.9501 -216.2510 -5.8636 17.1079 -1.3555

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