GENERAL INFO

Title: 000263973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6FN3OS
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: -930.765770397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6896 3.0022 3.0180 5.6334

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8808 -75.4028 -72.3874 0.9705 -9.2068 -1.4694

JOB |

Energies

Energy Value Units
SCF Done: -930.765786734 Eh
Zero-point correction 0.115064 Eh
Thermal correction to Energy 0.126336 Eh
Thermal correction to Enthalpy 0.127280 Eh
Thermal correction to Gibbs Free Energy 0.076007 Eh
Sum of electronic and zero-point Energies -930.650723 Eh
Sum of electronic and thermal Energies -930.639451 Eh
Sum of electronic and thermal Enthalpies -930.638507 Eh
Sum of electronic and thermal Free Energies -930.689780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0924 -3.4958 -1.6639 5.6335

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4655 -74.7846 -71.6315 5.2932 7.7169 2.1123

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