GENERAL INFO

Title: 000190016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 F 1 N 1 O 1 S 1
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: -1206.80039535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4621 3.3788 0.4378 4.2035

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5005 -111.1184 -122.6695 -13.4369 1.7995 8.1799

JOB |

Energies

Energy Value Units
SCF Done: -1206.80037930 Eh
Zero-point correction 0.251266 Eh
Thermal correction to Energy 0.268892 Eh
Thermal correction to Enthalpy 0.269837 Eh
Thermal correction to Gibbs Free Energy 0.203864 Eh
Sum of electronic and zero-point Energies -1206.549114 Eh
Sum of electronic and thermal Energies -1206.531487 Eh
Sum of electronic and thermal Enthalpies -1206.530543 Eh
Sum of electronic and thermal Free Energies -1206.596515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7278 3.1407 0.6021 4.2032

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2150 -115.5303 -121.6246 -13.2286 0.3345 8.6655

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