GENERAL INFO

Title: 000249370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153387
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: -1803.99830251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6130 -6.0776 3.4286 8.9553

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.0960 -184.2945 -209.3520 -23.9554 -31.3163 -12.5867

JOB |

Energies

Energy Value Units
SCF Done: -1803.99836893 Eh
Zero-point correction 0.436041 Eh
Thermal correction to Energy 0.469281 Eh
Thermal correction to Enthalpy 0.470225 Eh
Thermal correction to Gibbs Free Energy 0.369102 Eh
Sum of electronic and zero-point Energies -1803.562328 Eh
Sum of electronic and thermal Energies -1803.529088 Eh
Sum of electronic and thermal Enthalpies -1803.528144 Eh
Sum of electronic and thermal Free Energies -1803.629267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2857 -5.0005 -5.2206 8.9553

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.2883 -194.4180 -205.1172 26.5860 -26.6651 21.5743

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