GENERAL INFO

Title: 000241897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16FN5S
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: -1351.58659090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3036 -2.5564 -1.2221 3.6518

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2972 -128.5646 -136.5238 -1.0679 -5.2999 0.1568

JOB |

Energies

Energy Value Units
SCF Done: -1351.58657336 Eh
Zero-point correction 0.291982 Eh
Thermal correction to Energy 0.312785 Eh
Thermal correction to Enthalpy 0.313729 Eh
Thermal correction to Gibbs Free Energy 0.237326 Eh
Sum of electronic and zero-point Energies -1351.294591 Eh
Sum of electronic and thermal Energies -1351.273789 Eh
Sum of electronic and thermal Enthalpies -1351.272844 Eh
Sum of electronic and thermal Free Energies -1351.349247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2897 2.3331 -1.6268 3.6514

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5114 -128.7728 -136.1991 -0.0426 5.4471 -1.4730

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