GENERAL INFO

Title: 000271928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11FN2O5S
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: -1521.96999839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3824 6.4551 4.4623 7.9682

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4204 -167.6673 -146.5633 -0.4973 -0.6822 -15.2701

JOB |

Energies

Energy Value Units
SCF Done: -1521.97000794 Eh
Zero-point correction 0.232344 Eh
Thermal correction to Energy 0.253655 Eh
Thermal correction to Enthalpy 0.254599 Eh
Thermal correction to Gibbs Free Energy 0.176870 Eh
Sum of electronic and zero-point Energies -1521.737663 Eh
Sum of electronic and thermal Energies -1521.716353 Eh
Sum of electronic and thermal Enthalpies -1521.715409 Eh
Sum of electronic and thermal Free Energies -1521.793138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7042 7.7182 -1.0089 7.9682

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2450 -169.9768 -138.9627 -1.2422 3.2956 0.7291

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