GENERAL INFO

Title: 000243952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18FN5O4S
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: -1729.44551390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5191 -4.0942 -3.1663 5.3940

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0687 -159.3070 -174.9855 -26.6703 9.7028 10.8194

JOB |

Energies

Energy Value Units
SCF Done: -1729.44540601 Eh
Zero-point correction 0.342770 Eh
Thermal correction to Energy 0.367936 Eh
Thermal correction to Enthalpy 0.368880 Eh
Thermal correction to Gibbs Free Energy 0.284915 Eh
Sum of electronic and zero-point Energies -1729.102636 Eh
Sum of electronic and thermal Energies -1729.077470 Eh
Sum of electronic and thermal Enthalpies -1729.076526 Eh
Sum of electronic and thermal Free Energies -1729.160491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3041 4.2096 -3.1098 5.3937

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3322 -167.0664 -168.6880 -1.9676 -27.7838 -13.3473

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