GENERAL INFO

Title: 000114268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 F 3 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1575.24583054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8473 13.5781 1.9644 14.9135

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6009 -104.7388 -140.7074 23.0593 -7.9941 -1.4302

JOB |

Energies

Energy Value Units
SCF Done: -1575.24582356 Eh
Zero-point correction 0.309463 Eh
Thermal correction to Energy 0.334295 Eh
Thermal correction to Enthalpy 0.335239 Eh
Thermal correction to Gibbs Free Energy 0.249973 Eh
Sum of electronic and zero-point Energies -1574.936360 Eh
Sum of electronic and thermal Energies -1574.911529 Eh
Sum of electronic and thermal Enthalpies -1574.910585 Eh
Sum of electronic and thermal Free Energies -1574.995850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4732 13.6325 1.9674 16.1713

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1845 -105.0221 -140.6997 29.4086 -7.3500 -0.8283

Report data Creative Commons License
This HTML file Creative Commons License