GENERAL INFO

Title: 000269658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7FN2O2S2
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: -1501.90564574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9050 -3.2247 -0.2623 8.5415

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4674 -91.8498 -115.4479 23.4050 0.1936 -0.6876

JOB |

Energies

Energy Value Units
SCF Done: -1501.90562806 Eh
Zero-point correction 0.148348 Eh
Thermal correction to Energy 0.163797 Eh
Thermal correction to Enthalpy 0.164741 Eh
Thermal correction to Gibbs Free Energy 0.104089 Eh
Sum of electronic and zero-point Energies -1501.757280 Eh
Sum of electronic and thermal Energies -1501.741831 Eh
Sum of electronic and thermal Enthalpies -1501.740887 Eh
Sum of electronic and thermal Free Energies -1501.801539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0833 2.7148 -0.4973 8.5415

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9220 -88.3101 -115.5395 21.4097 -1.2210 0.2705

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