GENERAL INFO

Title: 000263972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8FN3O2S
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: -1007.10883689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2039 2.2499 0.2573 3.9234

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8736 -67.3016 -80.7295 11.6437 -11.1757 2.6444

JOB |

Energies

Energy Value Units
SCF Done: -1007.10883164 Eh
Zero-point correction 0.140071 Eh
Thermal correction to Energy 0.153816 Eh
Thermal correction to Enthalpy 0.154760 Eh
Thermal correction to Gibbs Free Energy 0.097600 Eh
Sum of electronic and zero-point Energies -1006.968761 Eh
Sum of electronic and thermal Energies -1006.955016 Eh
Sum of electronic and thermal Enthalpies -1006.954072 Eh
Sum of electronic and thermal Free Energies -1007.011231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3580 1.6891 -1.1247 3.9236

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7070 -72.7126 -78.9585 -12.3146 -6.9025 -7.1755

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