GENERAL INFO

Title: 000190532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1378.23010463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8878 -7.2977 -0.1058 7.3523

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3838 -150.3301 -135.2491 -3.0347 -2.5862 1.4206

JOB |

Energies

Energy Value Units
SCF Done: -1378.23018661 Eh
Zero-point correction 0.340287 Eh
Thermal correction to Energy 0.362221 Eh
Thermal correction to Enthalpy 0.363165 Eh
Thermal correction to Gibbs Free Energy 0.286229 Eh
Sum of electronic and zero-point Energies -1377.889900 Eh
Sum of electronic and thermal Energies -1377.867966 Eh
Sum of electronic and thermal Enthalpies -1377.867022 Eh
Sum of electronic and thermal Free Energies -1377.943957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9593 -7.0639 -0.5598 7.3519

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8126 -145.9059 -135.2403 -7.8642 -1.9538 1.0280

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