GENERAL INFO

Title: 000190519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 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: -1261.66553314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4166 6.2555 -0.4444 6.4293

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5667 -120.1345 -118.0260 -9.1964 -0.8227 0.0734

JOB |

Energies

Energy Value Units
SCF Done: -1261.66550370 Eh
Zero-point correction 0.275615 Eh
Thermal correction to Energy 0.295988 Eh
Thermal correction to Enthalpy 0.296932 Eh
Thermal correction to Gibbs Free Energy 0.223031 Eh
Sum of electronic and zero-point Energies -1261.389889 Eh
Sum of electronic and thermal Energies -1261.369516 Eh
Sum of electronic and thermal Enthalpies -1261.368572 Eh
Sum of electronic and thermal Free Energies -1261.442472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2284 -6.3095 0.1429 6.4296

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0444 -118.6082 -118.1011 -8.3087 0.9651 0.3282

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