GENERAL INFO

Title: 000060877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 F 1 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: -1197.64788617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7945 4.0246 -1.2593 4.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6072 -116.8869 -97.7865 11.1373 -2.8489 4.4444

JOB |

Energies

Energy Value Units
SCF Done: -1197.64785353 Eh
Zero-point correction 0.187608 Eh
Thermal correction to Energy 0.202727 Eh
Thermal correction to Enthalpy 0.203672 Eh
Thermal correction to Gibbs Free Energy 0.144556 Eh
Sum of electronic and zero-point Energies -1197.460246 Eh
Sum of electronic and thermal Energies -1197.445126 Eh
Sum of electronic and thermal Enthalpies -1197.444182 Eh
Sum of electronic and thermal Free Energies -1197.503298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3691 4.2243 -1.1307 4.5823

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6988 -118.8299 -97.5336 8.0107 -3.3825 4.2518

Report data Creative Commons License
This HTML file Creative Commons License