GENERAL INFO

Title: 000126768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 F 1 N 2 O 4 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: -1217.51507965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5803 -2.2113 0.4983 3.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0274 -112.1175 -97.6125 -1.9899 -6.4947 4.7751

JOB |

Energies

Energy Value Units
SCF Done: -1217.51511255 Eh
Zero-point correction 0.175591 Eh
Thermal correction to Energy 0.190703 Eh
Thermal correction to Enthalpy 0.191647 Eh
Thermal correction to Gibbs Free Energy 0.130895 Eh
Sum of electronic and zero-point Energies -1217.339521 Eh
Sum of electronic and thermal Energies -1217.324410 Eh
Sum of electronic and thermal Enthalpies -1217.323466 Eh
Sum of electronic and thermal Free Energies -1217.384217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6045 -2.2149 -0.3275 3.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9869 -112.8595 -96.3202 1.6818 -6.0586 -3.0202

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