GENERAL INFO

Title: 000190502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116378
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: -1222.41104977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1447 3.1273 -1.1795 6.9949

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1129 -93.0152 -111.8533 10.8120 -0.6981 0.0390

JOB |

Energies

Energy Value Units
SCF Done: -1222.41104862 Eh
Zero-point correction 0.247522 Eh
Thermal correction to Energy 0.266652 Eh
Thermal correction to Enthalpy 0.267596 Eh
Thermal correction to Gibbs Free Energy 0.197055 Eh
Sum of electronic and zero-point Energies -1222.163527 Eh
Sum of electronic and thermal Energies -1222.144397 Eh
Sum of electronic and thermal Enthalpies -1222.143452 Eh
Sum of electronic and thermal Free Energies -1222.213994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9225 0.8578 0.5192 6.9947

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2352 -89.3959 -111.7151 5.3952 -0.0834 0.8828

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