GENERAL INFO

Title: 000267748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12FN3O4S
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: -1349.88190369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3233 5.3540 0.2875 5.5226

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8355 -131.3996 -119.4890 -4.1479 -10.6861 -3.5209

JOB |

Energies

Energy Value Units
SCF Done: -1349.88190827 Eh
Zero-point correction 0.218860 Eh
Thermal correction to Energy 0.238918 Eh
Thermal correction to Enthalpy 0.239863 Eh
Thermal correction to Gibbs Free Energy 0.167152 Eh
Sum of electronic and zero-point Energies -1349.663048 Eh
Sum of electronic and thermal Energies -1349.642990 Eh
Sum of electronic and thermal Enthalpies -1349.642046 Eh
Sum of electronic and thermal Free Energies -1349.714756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2629 5.3667 -0.3200 5.5226

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0263 -130.3195 -119.2783 5.0111 -11.0047 3.6098

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