GENERAL INFO

Title: 000110553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 F 11 N 1 O 3 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: -2123.67507410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1324 -3.8011 -0.7615 4.0386

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2003 -155.9189 -152.7872 10.9244 -2.9191 -1.8634

JOB |

Energies

Energy Value Units
SCF Done: -2123.67507868 Eh
Zero-point correction 0.203482 Eh
Thermal correction to Energy 0.231898 Eh
Thermal correction to Enthalpy 0.232842 Eh
Thermal correction to Gibbs Free Energy 0.141257 Eh
Sum of electronic and zero-point Energies -2123.471597 Eh
Sum of electronic and thermal Energies -2123.443181 Eh
Sum of electronic and thermal Enthalpies -2123.442237 Eh
Sum of electronic and thermal Free Energies -2123.533822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0916 1.8805 -3.4035 4.0388

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9280 -151.1296 -156.6585 8.8881 -6.4356 0.6977

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