GENERAL INFO

Title: 000295231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10F3NO2S
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: -1402.77009701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2590 2.0888 0.9992 2.3299

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3272 -132.5738 -110.3157 24.2252 -14.1655 -8.8262

JOB |

Energies

Energy Value Units
SCF Done: -1402.77008215 Eh
Zero-point correction 0.203586 Eh
Thermal correction to Energy 0.221311 Eh
Thermal correction to Enthalpy 0.222255 Eh
Thermal correction to Gibbs Free Energy 0.154994 Eh
Sum of electronic and zero-point Energies -1402.566496 Eh
Sum of electronic and thermal Energies -1402.548771 Eh
Sum of electronic and thermal Enthalpies -1402.547827 Eh
Sum of electronic and thermal Free Energies -1402.615088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1999 0.8329 -2.1668 2.3300

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9977 -112.5890 -127.9054 -28.9493 7.9172 5.9276

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