GENERAL INFO

Title: 000159353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 F 2 N 4 O 2 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: -1622.97547196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0871 -9.6736 0.1656 11.4306

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4649 -163.1199 -154.3446 -23.4441 7.4973 0.9046

JOB |

Energies

Energy Value Units
SCF Done: -1622.97546932 Eh
Zero-point correction 0.311242 Eh
Thermal correction to Energy 0.334114 Eh
Thermal correction to Enthalpy 0.335058 Eh
Thermal correction to Gibbs Free Energy 0.258878 Eh
Sum of electronic and zero-point Energies -1622.664228 Eh
Sum of electronic and thermal Energies -1622.641356 Eh
Sum of electronic and thermal Enthalpies -1622.640411 Eh
Sum of electronic and thermal Free Energies -1622.716591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6473 -9.9291 0.4240 11.4306

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7777 -167.7871 -154.2713 23.6882 6.1308 -0.7896

Report data Creative Commons License
This HTML file Creative Commons License