GENERAL INFO

Title: 000287108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13FN2O2S
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: -1335.80080398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1286 -5.1606 4.8387 9.3598

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9766 -140.5884 -128.2259 -22.9553 1.7935 6.1689

JOB |

Energies

Energy Value Units
SCF Done: -1335.80070250 Eh
Zero-point correction 0.244298 Eh
Thermal correction to Energy 0.264377 Eh
Thermal correction to Enthalpy 0.265321 Eh
Thermal correction to Gibbs Free Energy 0.193201 Eh
Sum of electronic and zero-point Energies -1335.556404 Eh
Sum of electronic and thermal Energies -1335.536326 Eh
Sum of electronic and thermal Enthalpies -1335.535381 Eh
Sum of electronic and thermal Free Energies -1335.607502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7273 4.6462 4.5560 9.3596

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4657 -145.0525 -127.2715 -23.4713 0.0636 -4.3083

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