GENERAL INFO

Title: 000270814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21FN6O3S
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: -1786.77824417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4128 5.5894 -0.8204 11.8466

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.3881 -187.1400 -180.4518 -7.6600 1.3284 -8.4724

JOB |

Energies

Energy Value Units
SCF Done: -1786.77818384 Eh
Zero-point correction 0.384906 Eh
Thermal correction to Energy 0.413537 Eh
Thermal correction to Enthalpy 0.414482 Eh
Thermal correction to Gibbs Free Energy 0.323594 Eh
Sum of electronic and zero-point Energies -1786.393278 Eh
Sum of electronic and thermal Energies -1786.364646 Eh
Sum of electronic and thermal Enthalpies -1786.363702 Eh
Sum of electronic and thermal Free Energies -1786.454590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5417 5.1356 1.6887 11.8471

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.1685 -187.2958 -178.6711 3.6447 2.2816 8.0492

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