GENERAL INFO

Title: 000270964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8F3NO4S
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: -1627.96816039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8156 2.1006 0.0636 5.2542

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1345 -151.5590 -146.4893 -0.9610 -0.0792 -2.7795

JOB |

Energies

Energy Value Units
SCF Done: -1627.96820264 Eh
Zero-point correction 0.200993 Eh
Thermal correction to Energy 0.222386 Eh
Thermal correction to Enthalpy 0.223330 Eh
Thermal correction to Gibbs Free Energy 0.147494 Eh
Sum of electronic and zero-point Energies -1627.767209 Eh
Sum of electronic and thermal Energies -1627.745817 Eh
Sum of electronic and thermal Enthalpies -1627.744873 Eh
Sum of electronic and thermal Free Energies -1627.820708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8710 -1.9639 0.1408 5.2539

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5898 -152.0538 -146.0128 1.6614 -0.0830 -2.2228

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