GENERAL INFO

Title: 000190528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 F 2 N 6 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: -1314.53356061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8267 8.1530 0.6533 9.0300

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1082 -123.6932 -120.1940 -2.6610 -2.7575 -0.7974

JOB |

Energies

Energy Value Units
SCF Done: -1314.53352962 Eh
Zero-point correction 0.246506 Eh
Thermal correction to Energy 0.267060 Eh
Thermal correction to Enthalpy 0.268004 Eh
Thermal correction to Gibbs Free Energy 0.193184 Eh
Sum of electronic and zero-point Energies -1314.287024 Eh
Sum of electronic and thermal Energies -1314.266470 Eh
Sum of electronic and thermal Enthalpies -1314.265525 Eh
Sum of electronic and thermal Free Energies -1314.340346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2564 -7.9637 0.1218 9.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7020 -120.8356 -120.1125 2.6886 2.4987 -0.1432

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