GENERAL INFO

Title: 000190501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 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: -1222.40707287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2442 6.3140 -0.2088 6.7043

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7567 -113.6606 -111.5478 -12.2981 0.6056 0.1521

JOB |

Energies

Energy Value Units
SCF Done: -1222.40702899 Eh
Zero-point correction 0.247679 Eh
Thermal correction to Energy 0.266185 Eh
Thermal correction to Enthalpy 0.267130 Eh
Thermal correction to Gibbs Free Energy 0.197015 Eh
Sum of electronic and zero-point Energies -1222.159350 Eh
Sum of electronic and thermal Energies -1222.140844 Eh
Sum of electronic and thermal Enthalpies -1222.139899 Eh
Sum of electronic and thermal Free Energies -1222.210014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4452 -6.2424 -0.0063 6.7042

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4075 -110.1635 -111.5410 -12.3176 -0.0886 -0.1518

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