GENERAL INFO

Title: 000106087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 F 15 N 1 O 2 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: -2561.67949033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0776 -1.3521 3.0417 6.0714

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6050 -190.1145 -193.5702 5.7835 -10.2272 0.3929

JOB |

Energies

Energy Value Units
SCF Done: -2561.67929072 Eh
Zero-point correction 0.224973 Eh
Thermal correction to Energy 0.258579 Eh
Thermal correction to Enthalpy 0.259523 Eh
Thermal correction to Gibbs Free Energy 0.157363 Eh
Sum of electronic and zero-point Energies -2561.454318 Eh
Sum of electronic and thermal Energies -2561.420712 Eh
Sum of electronic and thermal Enthalpies -2561.419767 Eh
Sum of electronic and thermal Free Energies -2561.521927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9859 2.0588 -2.7854 6.0709

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4328 -190.2769 -192.5787 -8.5638 10.0651 0.7356

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