GENERAL INFO

Title: 000277279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9F3N2O3S2
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: -1777.79274193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7809 2.8586 4.1011 11.8835

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2615 -123.8317 -132.4881 -15.3517 -12.8636 6.3286

JOB |

Energies

Energy Value Units
SCF Done: -1777.79274726 Eh
Zero-point correction 0.179758 Eh
Thermal correction to Energy 0.200423 Eh
Thermal correction to Enthalpy 0.201367 Eh
Thermal correction to Gibbs Free Energy 0.126503 Eh
Sum of electronic and zero-point Energies -1777.612990 Eh
Sum of electronic and thermal Energies -1777.592324 Eh
Sum of electronic and thermal Enthalpies -1777.591380 Eh
Sum of electronic and thermal Free Energies -1777.666245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8474 -4.0384 2.6920 11.8837

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1347 -131.9286 -123.9683 14.8652 -16.4140 -6.8468

Report data Creative Commons License
This HTML file Creative Commons License