GENERAL INFO

Title: 000270824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11FN2O5S
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: -1560.01230377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2013 3.3374 0.3769 3.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.7001 -148.4397 -152.5220 -14.0768 -2.1626 -0.5962

JOB |

Energies

Energy Value Units
SCF Done: -1560.01231384 Eh
Zero-point correction 0.237543 Eh
Thermal correction to Energy 0.259668 Eh
Thermal correction to Enthalpy 0.260612 Eh
Thermal correction to Gibbs Free Energy 0.182480 Eh
Sum of electronic and zero-point Energies -1559.774771 Eh
Sum of electronic and thermal Energies -1559.752646 Eh
Sum of electronic and thermal Enthalpies -1559.751701 Eh
Sum of electronic and thermal Free Energies -1559.829834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2777 3.2852 -0.5460 3.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.2612 -147.0963 -152.6090 10.3160 -2.9651 0.3578

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