GENERAL INFO

Title: 000250382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24N6O2S
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: -1803.99885186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2153 -1.5076 -2.2659 10.5717

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.6528 -196.6117 -202.6347 2.9719 -3.2432 -10.7977

JOB |

Energies

Energy Value Units
SCF Done: -1803.99884896 Eh
Zero-point correction 0.435431 Eh
Thermal correction to Energy 0.468966 Eh
Thermal correction to Enthalpy 0.469911 Eh
Thermal correction to Gibbs Free Energy 0.366708 Eh
Sum of electronic and zero-point Energies -1803.563417 Eh
Sum of electronic and thermal Energies -1803.529882 Eh
Sum of electronic and thermal Enthalpies -1803.528938 Eh
Sum of electronic and thermal Free Energies -1803.632141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4620 0.9203 1.2110 10.5720

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.7605 -206.0115 -194.6341 1.9508 1.3922 -10.5958

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