GENERAL INFO

Title: 000229245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10F3N3O4S
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: -1586.37704015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5933 2.4259 -3.6793 4.4468

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9086 -140.9103 -136.9441 -3.4528 -26.5102 -6.2776

JOB |

Energies

Energy Value Units
SCF Done: -1586.37708972 Eh
Zero-point correction 0.211376 Eh
Thermal correction to Energy 0.232646 Eh
Thermal correction to Enthalpy 0.233590 Eh
Thermal correction to Gibbs Free Energy 0.156138 Eh
Sum of electronic and zero-point Energies -1586.165714 Eh
Sum of electronic and thermal Energies -1586.144444 Eh
Sum of electronic and thermal Enthalpies -1586.143500 Eh
Sum of electronic and thermal Free Energies -1586.220952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9427 -3.2935 -2.8348 4.4465

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0020 -138.9756 -139.8238 -27.6426 -1.6579 3.4830

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