GENERAL INFO

Title: 000236551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8F3NO4S
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: -1551.77475099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1238 -4.7347 -1.8325 5.5033

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6179 -134.9026 -142.2365 8.8074 17.6783 -2.3566

JOB |

Energies

Energy Value Units
SCF Done: -1551.77475719 Eh
Zero-point correction 0.188768 Eh
Thermal correction to Energy 0.207711 Eh
Thermal correction to Enthalpy 0.208655 Eh
Thermal correction to Gibbs Free Energy 0.140004 Eh
Sum of electronic and zero-point Energies -1551.585989 Eh
Sum of electronic and thermal Energies -1551.567046 Eh
Sum of electronic and thermal Enthalpies -1551.566102 Eh
Sum of electronic and thermal Free Energies -1551.634753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9376 -2.1794 4.6679 5.5040

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0252 -137.3225 -140.6412 5.8192 18.8929 -4.3575

Report data Creative Commons License
This HTML file Creative Commons License