GENERAL INFO

Title: 000278320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24ClN5OS
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: -2134.18604104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4772 -1.6648 0.0737 2.9855

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.3093 -203.6434 -204.6817 -17.7867 -3.3602 2.2776

JOB |

Energies

Energy Value Units
SCF Done: -2134.18598111 Eh
Zero-point correction 0.434398 Eh
Thermal correction to Energy 0.464009 Eh
Thermal correction to Enthalpy 0.464953 Eh
Thermal correction to Gibbs Free Energy 0.365428 Eh
Sum of electronic and zero-point Energies -2133.751583 Eh
Sum of electronic and thermal Energies -2133.721973 Eh
Sum of electronic and thermal Enthalpies -2133.721028 Eh
Sum of electronic and thermal Free Energies -2133.820553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8194 -0.4532 -0.8692 2.9850

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.6637 -199.6564 -201.7416 -6.7829 -12.1076 5.5474

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