GENERAL INFO

Title: 000190521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116359
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: -1300.91928526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7303 -6.3192 -1.3839 6.5101

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6735 -132.1988 -124.8265 -4.9789 -1.7403 -1.2543

JOB |

Energies

Energy Value Units
SCF Done: -1300.91924494 Eh
Zero-point correction 0.302883 Eh
Thermal correction to Energy 0.324671 Eh
Thermal correction to Enthalpy 0.325615 Eh
Thermal correction to Gibbs Free Energy 0.249023 Eh
Sum of electronic and zero-point Energies -1300.616362 Eh
Sum of electronic and thermal Energies -1300.594574 Eh
Sum of electronic and thermal Enthalpies -1300.593630 Eh
Sum of electronic and thermal Free Energies -1300.670222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2578 -6.3589 0.6016 6.5100

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6010 -128.9100 -124.4977 7.0668 -1.6895 -0.3742

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