GENERAL INFO

Title: 000274713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27FN6O3S
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: -1904.53011988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0576 -0.7311 -0.8625 6.1622

Quadrupole moment

XX YY ZZ XY XZ YZ
-366.1793 -198.0862 -202.7830 -31.4216 4.9310 2.1351

JOB |

Energies

Energy Value Units
SCF Done: -1904.53014861 Eh
Zero-point correction 0.468959 Eh
Thermal correction to Energy 0.502794 Eh
Thermal correction to Enthalpy 0.503738 Eh
Thermal correction to Gibbs Free Energy 0.397254 Eh
Sum of electronic and zero-point Energies -1904.061190 Eh
Sum of electronic and thermal Energies -1904.027355 Eh
Sum of electronic and thermal Enthalpies -1904.026411 Eh
Sum of electronic and thermal Free Energies -1904.132894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0639 0.7572 -0.7907 6.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-361.6361 -197.0598 -203.1641 -28.6347 -8.2936 -1.4127

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