GENERAL INFO

Title: 000249863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11F3N2O4S2
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: -2006.14843668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0871 -2.7368 8.2212 8.6652

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9029 -168.7596 -157.3833 -6.3136 5.2725 -8.3488

JOB |

Energies

Energy Value Units
SCF Done: -2006.14841387 Eh
Zero-point correction 0.225724 Eh
Thermal correction to Energy 0.249244 Eh
Thermal correction to Enthalpy 0.250188 Eh
Thermal correction to Gibbs Free Energy 0.170810 Eh
Sum of electronic and zero-point Energies -2005.922690 Eh
Sum of electronic and thermal Energies -2005.899170 Eh
Sum of electronic and thermal Enthalpies -2005.898226 Eh
Sum of electronic and thermal Free Energies -2005.977604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7142 2.8949 7.7031 8.6651

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5327 -160.9723 -158.1096 -6.3847 1.0696 12.4064

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