GENERAL INFO

Title: 000275364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10FNO4S
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: -1353.56204799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7522 -2.8483 1.8054 9.3794

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6577 -119.5957 -124.2877 -4.6899 1.3970 -9.0012

JOB |

Energies

Energy Value Units
SCF Done: -1353.56205169 Eh
Zero-point correction 0.207354 Eh
Thermal correction to Energy 0.225650 Eh
Thermal correction to Enthalpy 0.226594 Eh
Thermal correction to Gibbs Free Energy 0.157707 Eh
Sum of electronic and zero-point Energies -1353.354698 Eh
Sum of electronic and thermal Energies -1353.336402 Eh
Sum of electronic and thermal Enthalpies -1353.335458 Eh
Sum of electronic and thermal Free Energies -1353.404345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7816 3.2465 -0.5567 9.3790

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8055 -112.1667 -131.3913 -1.8256 2.5266 0.0978

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