GENERAL INFO

Title: 000292023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10F3N3O4S
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: -1662.38467130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8487 -0.0135 1.2503 2.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8571 -153.9994 -144.5759 10.4793 0.6568 3.2277

JOB |

Energies

Energy Value Units
SCF Done: -1662.38468472 Eh
Zero-point correction 0.218693 Eh
Thermal correction to Energy 0.241918 Eh
Thermal correction to Enthalpy 0.242862 Eh
Thermal correction to Gibbs Free Energy 0.159865 Eh
Sum of electronic and zero-point Energies -1662.165992 Eh
Sum of electronic and thermal Energies -1662.142767 Eh
Sum of electronic and thermal Enthalpies -1662.141823 Eh
Sum of electronic and thermal Free Energies -1662.224820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0923 -0.6348 0.4488 2.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9967 -160.8279 -147.3828 10.3334 5.2524 -2.2623

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