GENERAL INFO

Title: 000275365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12FN3O5S
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: -1577.26463860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2174 -4.9705 3.7891 8.1415

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.9885 -148.8983 -142.5677 -18.9903 -12.6615 -5.6814

JOB |

Energies

Energy Value Units
SCF Done: -1577.26458219 Eh
Zero-point correction 0.249410 Eh
Thermal correction to Energy 0.271103 Eh
Thermal correction to Enthalpy 0.272047 Eh
Thermal correction to Gibbs Free Energy 0.194802 Eh
Sum of electronic and zero-point Energies -1577.015172 Eh
Sum of electronic and thermal Energies -1576.993479 Eh
Sum of electronic and thermal Enthalpies -1576.992535 Eh
Sum of electronic and thermal Free Energies -1577.069780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3294 -3.9951 4.6827 8.1420

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.2086 -151.3914 -139.9918 -21.8772 -2.1500 -2.6046

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