GENERAL INFO

Title: 000190533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 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: -1340.16309233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4428 6.5796 -0.4290 6.7496

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4760 -139.0302 -130.6069 -14.6670 0.7736 0.5242

JOB |

Energies

Energy Value Units
SCF Done: -1340.16309848 Eh
Zero-point correction 0.331734 Eh
Thermal correction to Energy 0.355015 Eh
Thermal correction to Enthalpy 0.355959 Eh
Thermal correction to Gibbs Free Energy 0.274447 Eh
Sum of electronic and zero-point Energies -1339.831364 Eh
Sum of electronic and thermal Energies -1339.808084 Eh
Sum of electronic and thermal Enthalpies -1339.807139 Eh
Sum of electronic and thermal Free Energies -1339.888651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5375 -6.5720 -0.0620 6.7497

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8851 -136.1633 -130.5749 -14.8341 0.0739 -0.0521

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