GENERAL INFO

Title: 000277388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26FN5O2S
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: -1736.02417845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0230 8.7501 4.3002 9.9573

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5893 -181.8168 -176.8723 9.7671 24.2254 -8.4629

JOB |

Energies

Energy Value Units
SCF Done: -1736.02422388 Eh
Zero-point correction 0.442381 Eh
Thermal correction to Energy 0.473041 Eh
Thermal correction to Enthalpy 0.473985 Eh
Thermal correction to Gibbs Free Energy 0.377084 Eh
Sum of electronic and zero-point Energies -1735.581843 Eh
Sum of electronic and thermal Energies -1735.551183 Eh
Sum of electronic and thermal Enthalpies -1735.550239 Eh
Sum of electronic and thermal Free Energies -1735.647139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5300 8.8461 -3.8054 9.9567

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9711 -179.6283 -176.7135 -8.8583 23.4675 6.0955

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