GENERAL INFO

Title: 000105453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 F 11 N 1 O 4 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: -2314.17806563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7013 -2.0992 3.1492 4.1495

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2482 -169.9776 -177.1874 -3.2164 -4.8775 -3.5656

JOB |

Energies

Energy Value Units
SCF Done: -2314.17802386 Eh
Zero-point correction 0.245376 Eh
Thermal correction to Energy 0.276810 Eh
Thermal correction to Enthalpy 0.277754 Eh
Thermal correction to Gibbs Free Energy 0.180050 Eh
Sum of electronic and zero-point Energies -2313.932647 Eh
Sum of electronic and thermal Energies -2313.901214 Eh
Sum of electronic and thermal Enthalpies -2313.900270 Eh
Sum of electronic and thermal Free Energies -2313.997974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6392 -0.6581 3.7552 4.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2962 -173.6392 -172.4180 -5.1483 -3.8754 -4.4563

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