GENERAL INFO

Title: 000110234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -1536.00353297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5492 -8.6439 -0.4913 8.6752

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1330 -97.7542 -129.6930 20.0752 -15.4008 -0.6644

JOB |

Energies

Energy Value Units
SCF Done: -1536.00351030 Eh
Zero-point correction 0.281522 Eh
Thermal correction to Energy 0.304494 Eh
Thermal correction to Enthalpy 0.305438 Eh
Thermal correction to Gibbs Free Energy 0.226240 Eh
Sum of electronic and zero-point Energies -1535.721988 Eh
Sum of electronic and thermal Energies -1535.699017 Eh
Sum of electronic and thermal Enthalpies -1535.698073 Eh
Sum of electronic and thermal Free Energies -1535.777271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4846 7.8208 0.9045 7.8878

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8485 -92.6256 -129.8188 -19.8011 11.5503 1.0194

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