GENERAL INFO

Title: 000270827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9FN2O5S
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: -1482.71932831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1200 3.0563 1.9318 7.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2005 -138.0017 -140.4726 -0.9196 17.4807 -0.4961

JOB |

Energies

Energy Value Units
SCF Done: -1482.71927502 Eh
Zero-point correction 0.204765 Eh
Thermal correction to Energy 0.224648 Eh
Thermal correction to Enthalpy 0.225592 Eh
Thermal correction to Gibbs Free Energy 0.152333 Eh
Sum of electronic and zero-point Energies -1482.514510 Eh
Sum of electronic and thermal Energies -1482.494627 Eh
Sum of electronic and thermal Enthalpies -1482.493683 Eh
Sum of electronic and thermal Free Energies -1482.566942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3457 2.3835 -2.0309 7.9853

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0686 -140.0417 -138.4161 19.3996 -0.9472 1.7856

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