GENERAL INFO

Title: 000270996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H23N7O5S
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: -2083.35158599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1757 -2.3945 5.7845 6.2630

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7265 -235.9831 -218.0784 -19.9246 4.3125 9.6047

JOB |

Energies

Energy Value Units
SCF Done: -2083.35159538 Eh
Zero-point correction 0.440297 Eh
Thermal correction to Energy 0.476378 Eh
Thermal correction to Enthalpy 0.477322 Eh
Thermal correction to Gibbs Free Energy 0.365263 Eh
Sum of electronic and zero-point Energies -2082.911298 Eh
Sum of electronic and thermal Energies -2082.875217 Eh
Sum of electronic and thermal Enthalpies -2082.874273 Eh
Sum of electronic and thermal Free Energies -2082.986332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5390 5.4697 -2.6334 6.2627

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8949 -224.5898 -220.5248 18.6314 0.8004 -14.4083

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