GENERAL INFO

Title: 000293838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12FNO6S
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: -1542.97884739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0058 9.1980 -1.9475 10.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.1224 -139.0609 -142.0269 -13.4442 15.2176 8.2186

JOB |

Energies

Energy Value Units
SCF Done: -1542.97881852 Eh
Zero-point correction 0.241960 Eh
Thermal correction to Energy 0.263613 Eh
Thermal correction to Enthalpy 0.264557 Eh
Thermal correction to Gibbs Free Energy 0.186860 Eh
Sum of electronic and zero-point Energies -1542.736858 Eh
Sum of electronic and thermal Energies -1542.715206 Eh
Sum of electronic and thermal Enthalpies -1542.714262 Eh
Sum of electronic and thermal Free Energies -1542.791958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8127 -9.4994 0.2377 10.6516

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.3473 -142.4763 -136.8570 19.1443 -5.0046 5.8757

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