GENERAL INFO

Title: 000124225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 F 1 N 3 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: -1505.67229804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2570 6.5771 -0.4146 9.8027

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6909 -147.3804 -145.8817 -0.6204 4.5211 -1.8159

JOB |

Energies

Energy Value Units
SCF Done: -1505.67230762 Eh
Zero-point correction 0.301495 Eh
Thermal correction to Energy 0.323010 Eh
Thermal correction to Enthalpy 0.323955 Eh
Thermal correction to Gibbs Free Energy 0.250855 Eh
Sum of electronic and zero-point Energies -1505.370812 Eh
Sum of electronic and thermal Energies -1505.349297 Eh
Sum of electronic and thermal Enthalpies -1505.348353 Eh
Sum of electronic and thermal Free Energies -1505.421452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0075 6.8523 -0.1756 9.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9695 -148.6583 -145.9256 -0.7816 4.4545 -1.9758

Report data Creative Commons License
This HTML file Creative Commons License