GENERAL INFO

Title: 000190505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 F 2 N 5 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: -1180.68172276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6592 -5.9781 -0.1859 6.2069

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8833 -101.7799 -103.7833 -10.8849 -0.5003 -0.1031

JOB |

Energies

Energy Value Units
SCF Done: -1180.68171463 Eh
Zero-point correction 0.172824 Eh
Thermal correction to Energy 0.189967 Eh
Thermal correction to Enthalpy 0.190911 Eh
Thermal correction to Gibbs Free Energy 0.123342 Eh
Sum of electronic and zero-point Energies -1180.508890 Eh
Sum of electronic and thermal Energies -1180.491748 Eh
Sum of electronic and thermal Enthalpies -1180.490804 Eh
Sum of electronic and thermal Free Energies -1180.558373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1440 -6.1005 -0.0786 6.2074

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7520 -100.2931 -103.7810 -7.6098 0.1507 -0.2996

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