GENERAL INFO

Title: 000115458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 Cl 1 N 4 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: -1966.88981342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3162 -1.7136 -0.7962 2.9892

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.6437 -181.5544 -177.2619 19.1230 2.9715 -6.4207

JOB |

Energies

Energy Value Units
SCF Done: -1966.88972553 Eh
Zero-point correction 0.433324 Eh
Thermal correction to Energy 0.460201 Eh
Thermal correction to Enthalpy 0.461145 Eh
Thermal correction to Gibbs Free Energy 0.368177 Eh
Sum of electronic and zero-point Energies -1966.456402 Eh
Sum of electronic and thermal Energies -1966.429524 Eh
Sum of electronic and thermal Enthalpies -1966.428580 Eh
Sum of electronic and thermal Free Energies -1966.521548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3553 1.5943 0.9202 2.9893

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.6790 -179.1535 -178.2198 -17.5866 -4.0085 -6.0077

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