GENERAL INFO

Title: 000296237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16FN5O3S
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: -1462.83205468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2040 -4.0856 -1.7240 4.5950

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1577 -150.8287 -139.0030 14.0253 5.0797 4.4433

JOB |

Energies

Energy Value Units
SCF Done: -1462.83196067 Eh
Zero-point correction 0.287536 Eh
Thermal correction to Energy 0.308075 Eh
Thermal correction to Enthalpy 0.309020 Eh
Thermal correction to Gibbs Free Energy 0.235694 Eh
Sum of electronic and zero-point Energies -1462.544424 Eh
Sum of electronic and thermal Energies -1462.523885 Eh
Sum of electronic and thermal Enthalpies -1462.522941 Eh
Sum of electronic and thermal Free Energies -1462.596267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3286 -3.9183 2.0004 4.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9205 -148.4932 -139.5974 -18.8443 3.3799 -2.7090

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