GENERAL INFO

Title: 000207609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 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: -1563.45148596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8271 -1.7551 2.8389 5.8686

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7134 -154.0998 -157.9078 -9.5662 25.8219 4.4351

JOB |

Energies

Energy Value Units
SCF Done: -1563.45148700 Eh
Zero-point correction 0.288826 Eh
Thermal correction to Energy 0.312637 Eh
Thermal correction to Enthalpy 0.313581 Eh
Thermal correction to Gibbs Free Energy 0.232562 Eh
Sum of electronic and zero-point Energies -1563.162661 Eh
Sum of electronic and thermal Energies -1563.138850 Eh
Sum of electronic and thermal Enthalpies -1563.137906 Eh
Sum of electronic and thermal Free Energies -1563.218925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8675 -1.8069 2.7352 5.8685

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7601 -153.6584 -158.4117 -11.8989 23.6507 3.7377

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