GENERAL INFO

Title: 000159094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 F 2 N 5 O 6 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: -1822.85265602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2353 -0.4275 1.5816 2.7714

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2030 -153.7007 -177.7627 -42.9382 17.5526 -2.4439

JOB |

Energies

Energy Value Units
SCF Done: -1822.85265505 Eh
Zero-point correction 0.246365 Eh
Thermal correction to Energy 0.271680 Eh
Thermal correction to Enthalpy 0.272624 Eh
Thermal correction to Gibbs Free Energy 0.186603 Eh
Sum of electronic and zero-point Energies -1822.606290 Eh
Sum of electronic and thermal Energies -1822.580975 Eh
Sum of electronic and thermal Enthalpies -1822.580031 Eh
Sum of electronic and thermal Free Energies -1822.666052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2952 1.2568 0.9123 2.7713

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2654 -160.4627 -174.7618 -46.0082 5.8930 -5.9981

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