GENERAL INFO

Title: 000190523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 F 2 N 5 S 1
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: -1300.91786838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6711 5.8547 -1.8158 6.3535

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5885 -125.7117 -124.2680 13.2063 0.7577 2.0452

JOB |

Energies

Energy Value Units
SCF Done: -1300.91784621 Eh
Zero-point correction 0.303125 Eh
Thermal correction to Energy 0.324849 Eh
Thermal correction to Enthalpy 0.325793 Eh
Thermal correction to Gibbs Free Energy 0.248621 Eh
Sum of electronic and zero-point Energies -1300.614722 Eh
Sum of electronic and thermal Energies -1300.592997 Eh
Sum of electronic and thermal Enthalpies -1300.592053 Eh
Sum of electronic and thermal Free Energies -1300.669225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7102 -6.1190 -0.0300 6.3535

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1688 -124.7696 -123.9051 12.5266 -2.7498 -0.2585

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