GENERAL INFO

Title: 000106252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 F 13 N 1 O 6 P 1 S 1
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: -2928.43175710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3270 3.6805 -2.8652 6.3623

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1193 -198.6175 -201.7443 -22.6745 -0.6100 -4.1395

JOB |

Energies

Energy Value Units
SCF Done: -2928.43175592 Eh
Zero-point correction 0.236185 Eh
Thermal correction to Energy 0.273190 Eh
Thermal correction to Enthalpy 0.274135 Eh
Thermal correction to Gibbs Free Energy 0.160918 Eh
Sum of electronic and zero-point Energies -2928.195571 Eh
Sum of electronic and thermal Energies -2928.158566 Eh
Sum of electronic and thermal Enthalpies -2928.157621 Eh
Sum of electronic and thermal Free Energies -2928.270838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5734 -4.4218 0.1012 6.3623

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2462 -198.7622 -202.4168 -16.8736 15.3439 -1.4740

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