GENERAL INFO

Title: 000126974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 F 4 N 3 O 3 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: -1803.06937764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7015 -5.4910 0.2608 7.2335

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9426 -167.0595 -170.1090 -17.6015 -17.0928 -8.4439

JOB |

Energies

Energy Value Units
SCF Done: -1803.06940481 Eh
Zero-point correction 0.272242 Eh
Thermal correction to Energy 0.296606 Eh
Thermal correction to Enthalpy 0.297550 Eh
Thermal correction to Gibbs Free Energy 0.214975 Eh
Sum of electronic and zero-point Energies -1802.797162 Eh
Sum of electronic and thermal Energies -1802.772799 Eh
Sum of electronic and thermal Enthalpies -1802.771855 Eh
Sum of electronic and thermal Free Energies -1802.854430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7999 5.8919 -1.7798 7.2333

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9403 -162.3042 -164.4007 26.0393 12.8992 -5.5994

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