GENERAL INFO

Title: 000253438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12F10N4S2
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: -2704.39224477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8876 -7.9198 -1.4877 8.2764

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.0527 -199.0826 -200.3701 4.2329 4.5063 -4.6227

JOB |

Energies

Energy Value Units
SCF Done: -2704.39221071 Eh
Zero-point correction 0.282998 Eh
Thermal correction to Energy 0.316083 Eh
Thermal correction to Enthalpy 0.317027 Eh
Thermal correction to Gibbs Free Energy 0.212443 Eh
Sum of electronic and zero-point Energies -2704.109212 Eh
Sum of electronic and thermal Energies -2704.076128 Eh
Sum of electronic and thermal Enthalpies -2704.075183 Eh
Sum of electronic and thermal Free Energies -2704.179768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8556 7.6877 1.1209 8.2771

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.4443 -195.8733 -201.2157 -4.2630 4.8644 -2.6899

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