GENERAL INFO

Title: 000190514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116366
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: -1300.91118015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1744 -6.7649 0.4417 6.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1850 -132.3868 -124.9090 2.8789 -0.5953 0.7340

JOB |

Energies

Energy Value Units
SCF Done: -1300.91113626 Eh
Zero-point correction 0.303346 Eh
Thermal correction to Energy 0.323463 Eh
Thermal correction to Enthalpy 0.324407 Eh
Thermal correction to Gibbs Free Energy 0.251839 Eh
Sum of electronic and zero-point Energies -1300.607791 Eh
Sum of electronic and thermal Energies -1300.587674 Eh
Sum of electronic and thermal Enthalpies -1300.586729 Eh
Sum of electronic and thermal Free Energies -1300.659297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0427 -6.7815 0.0222 6.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0847 -129.7242 -124.8516 2.3538 -0.0044 0.1594

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