GENERAL INFO

Title: 000270821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172473
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: -1826.02830083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0740 7.6639 -0.8570 7.7120

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8109 -194.8018 -195.8642 -10.5306 -3.3542 13.4813

JOB |

Energies

Energy Value Units
SCF Done: -1826.02822998 Eh
Zero-point correction 0.412663 Eh
Thermal correction to Energy 0.443641 Eh
Thermal correction to Enthalpy 0.444585 Eh
Thermal correction to Gibbs Free Energy 0.346002 Eh
Sum of electronic and zero-point Energies -1825.615567 Eh
Sum of electronic and thermal Energies -1825.584589 Eh
Sum of electronic and thermal Enthalpies -1825.583645 Eh
Sum of electronic and thermal Free Energies -1825.682228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3420 7.6872 0.5014 7.7111

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2522 -198.2937 -190.7198 -9.1253 -6.1690 12.4667

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