GENERAL INFO

Title: 000273204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25FN6O3S
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: -1865.27732543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4455 8.0043 1.1254 8.7868

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.4881 -218.6367 -194.1362 17.6443 -8.1905 -3.9205

JOB |

Energies

Energy Value Units
SCF Done: -1865.27720815 Eh
Zero-point correction 0.440735 Eh
Thermal correction to Energy 0.472233 Eh
Thermal correction to Enthalpy 0.473177 Eh
Thermal correction to Gibbs Free Energy 0.372618 Eh
Sum of electronic and zero-point Energies -1864.836473 Eh
Sum of electronic and thermal Energies -1864.804975 Eh
Sum of electronic and thermal Enthalpies -1864.804031 Eh
Sum of electronic and thermal Free Energies -1864.904590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9196 7.8637 0.1374 8.7874

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.4138 -213.5699 -194.2412 -14.4081 -11.2710 0.2321

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