GENERAL INFO

Title: 000064040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 F 2 N 2 O 1 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: -1398.08230789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7204 0.0064 -1.0606 2.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0864 -108.1901 -132.3922 7.9720 1.0641 -2.4705

JOB |

Energies

Energy Value Units
SCF Done: -1398.08228893 Eh
Zero-point correction 0.244616 Eh
Thermal correction to Energy 0.263794 Eh
Thermal correction to Enthalpy 0.264738 Eh
Thermal correction to Gibbs Free Energy 0.194622 Eh
Sum of electronic and zero-point Energies -1397.837673 Eh
Sum of electronic and thermal Energies -1397.818495 Eh
Sum of electronic and thermal Enthalpies -1397.817551 Eh
Sum of electronic and thermal Free Energies -1397.887667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6635 0.7119 -0.8991 2.0206

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9977 -114.6119 -133.0487 -22.0799 -5.6657 -0.7933

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