GENERAL INFO

Title: 000287307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14FNO4S
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: -1432.05291570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8944 -2.3783 3.2431 4.9549

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9383 -139.3972 -129.1710 20.9262 10.3018 10.3090

JOB |

Energies

Energy Value Units
SCF Done: -1432.05289621 Eh
Zero-point correction 0.259616 Eh
Thermal correction to Energy 0.280800 Eh
Thermal correction to Enthalpy 0.281744 Eh
Thermal correction to Gibbs Free Energy 0.207352 Eh
Sum of electronic and zero-point Energies -1431.793280 Eh
Sum of electronic and thermal Energies -1431.772096 Eh
Sum of electronic and thermal Enthalpies -1431.771152 Eh
Sum of electronic and thermal Free Energies -1431.845544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6852 0.4480 -4.1402 4.9550

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4698 -133.5883 -143.6621 -18.0998 -3.7447 -8.2976

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