GENERAL INFO

Title: 000190524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116356
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: -1340.16740111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0350 -6.2538 0.9476 6.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9562 -133.3135 -130.4406 12.0191 2.4055 0.2256

JOB |

Energies

Energy Value Units
SCF Done: -1340.16726456 Eh
Zero-point correction 0.331388 Eh
Thermal correction to Energy 0.353627 Eh
Thermal correction to Enthalpy 0.354572 Eh
Thermal correction to Gibbs Free Energy 0.276773 Eh
Sum of electronic and zero-point Energies -1339.835877 Eh
Sum of electronic and thermal Energies -1339.813637 Eh
Sum of electronic and thermal Enthalpies -1339.812693 Eh
Sum of electronic and thermal Free Energies -1339.890491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8508 -6.3440 0.3340 6.4095

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2600 -132.2622 -130.7159 -11.0897 4.1022 0.7009

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