GENERAL INFO

Title: 000274731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169741
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: -1736.02372318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7349 8.5271 1.1213 11.5671

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.5763 -176.9020 -178.8465 -14.4620 -5.5693 0.2665

JOB |

Energies

Energy Value Units
SCF Done: -1736.02368604 Eh
Zero-point correction 0.442454 Eh
Thermal correction to Energy 0.472230 Eh
Thermal correction to Enthalpy 0.473174 Eh
Thermal correction to Gibbs Free Energy 0.378453 Eh
Sum of electronic and zero-point Energies -1735.581232 Eh
Sum of electronic and thermal Energies -1735.551456 Eh
Sum of electronic and thermal Enthalpies -1735.550512 Eh
Sum of electronic and thermal Free Energies -1735.645233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5660 8.6924 -0.9958 11.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.5615 -176.3302 -179.4048 12.1249 -6.6504 0.7631

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