GENERAL INFO

Title: 000241185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H24ClN3S
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: -2025.78579588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1859 -2.8968 2.7939 6.5644

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1500 -203.8326 -194.5935 -1.1717 17.8137 -0.3021

JOB |

Energies

Energy Value Units
SCF Done: -2025.78569659 Eh
Zero-point correction 0.432509 Eh
Thermal correction to Energy 0.459736 Eh
Thermal correction to Enthalpy 0.460680 Eh
Thermal correction to Gibbs Free Energy 0.368487 Eh
Sum of electronic and zero-point Energies -2025.353188 Eh
Sum of electronic and thermal Energies -2025.325961 Eh
Sum of electronic and thermal Enthalpies -2025.325016 Eh
Sum of electronic and thermal Free Energies -2025.417210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6967 -2.6407 -1.9142 6.5643

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.5213 -197.9225 -182.7438 -3.4562 7.8130 -11.0958

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