GENERAL INFO

Title: 000218685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13FN2OS
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: -1260.84484964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8301 4.7587 0.7993 9.1976

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5320 -129.1756 -121.2613 -16.9666 -9.6999 -9.5365

JOB |

Energies

Energy Value Units
SCF Done: -1260.84482647 Eh
Zero-point correction 0.246945 Eh
Thermal correction to Energy 0.264715 Eh
Thermal correction to Enthalpy 0.265659 Eh
Thermal correction to Gibbs Free Energy 0.200284 Eh
Sum of electronic and zero-point Energies -1260.597882 Eh
Sum of electronic and thermal Energies -1260.580112 Eh
Sum of electronic and thermal Enthalpies -1260.579168 Eh
Sum of electronic and thermal Free Energies -1260.644543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3299 -7.2731 1.8139 9.1976

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0800 -135.2395 -125.4983 -8.0938 7.2632 14.6335

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