GENERAL INFO

Title: 000276168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23FN6O3S
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: -1826.01913139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8266 3.0934 -3.6611 6.1332

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.0995 -176.5200 -189.2971 26.6887 -16.8710 -1.9566

JOB |

Energies

Energy Value Units
SCF Done: -1826.01909176 Eh
Zero-point correction 0.414315 Eh
Thermal correction to Energy 0.445715 Eh
Thermal correction to Enthalpy 0.446659 Eh
Thermal correction to Gibbs Free Energy 0.344081 Eh
Sum of electronic and zero-point Energies -1825.604776 Eh
Sum of electronic and thermal Energies -1825.573377 Eh
Sum of electronic and thermal Enthalpies -1825.572433 Eh
Sum of electronic and thermal Free Energies -1825.675011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8622 3.8327 -2.8294 6.1328

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.4118 -177.1371 -188.5046 28.6733 -6.9616 0.1912

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