GENERAL INFO

Title: 000190508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116372
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: -1222.41375791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3927 6.1718 -0.3999 6.6314

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7851 -113.8865 -111.6040 10.8741 0.6740 0.8235

JOB |

Energies

Energy Value Units
SCF Done: -1222.41372933 Eh
Zero-point correction 0.247388 Eh
Thermal correction to Energy 0.265582 Eh
Thermal correction to Enthalpy 0.266526 Eh
Thermal correction to Gibbs Free Energy 0.198670 Eh
Sum of electronic and zero-point Energies -1222.166341 Eh
Sum of electronic and thermal Energies -1222.148147 Eh
Sum of electronic and thermal Enthalpies -1222.147203 Eh
Sum of electronic and thermal Free Energies -1222.215059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8342 5.9950 0.0388 6.6313

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7757 -109.8407 -111.5727 -11.2748 0.6463 -0.4624

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