GENERAL INFO

Title: 000127112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 F 1 N 5 O 7 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: -2029.60957045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8079 7.5331 -0.8858 11.6237

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.6113 -199.0454 -215.0051 -7.2496 17.8586 8.1316

JOB |

Energies

Energy Value Units
SCF Done: -2029.60958010 Eh
Zero-point correction 0.341835 Eh
Thermal correction to Energy 0.371153 Eh
Thermal correction to Enthalpy 0.372097 Eh
Thermal correction to Gibbs Free Energy 0.275334 Eh
Sum of electronic and zero-point Energies -2029.267745 Eh
Sum of electronic and thermal Energies -2029.238427 Eh
Sum of electronic and thermal Enthalpies -2029.237483 Eh
Sum of electronic and thermal Free Energies -2029.334246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9972 6.8521 2.6836 11.6234

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.3998 -210.6761 -204.4394 -18.3088 10.4194 11.2920

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