GENERAL INFO

Title: 000064487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 N 5 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: -1600.90000992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4538 -4.0385 0.2937 6.7926

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7447 -164.6621 -190.2077 -14.3124 0.7806 -1.7449

JOB |

Energies

Energy Value Units
SCF Done: -1600.90003133 Eh
Zero-point correction 0.467648 Eh
Thermal correction to Energy 0.492040 Eh
Thermal correction to Enthalpy 0.492985 Eh
Thermal correction to Gibbs Free Energy 0.413181 Eh
Sum of electronic and zero-point Energies -1600.432383 Eh
Sum of electronic and thermal Energies -1600.407991 Eh
Sum of electronic and thermal Enthalpies -1600.407047 Eh
Sum of electronic and thermal Free Energies -1600.486851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8025 4.8037 0.0035 6.7926

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5335 -171.2283 -190.3255 -17.9458 0.1234 -0.0716

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