GENERAL INFO

Title: 000133599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 1 F 1 N 5 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: -1920.03723887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5041 4.3330 1.9078 4.9676

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9212 -151.6840 -139.6173 15.1881 -4.8252 -3.1549

JOB |

Energies

Energy Value Units
SCF Done: -1920.03723620 Eh
Zero-point correction 0.246234 Eh
Thermal correction to Energy 0.269545 Eh
Thermal correction to Enthalpy 0.270489 Eh
Thermal correction to Gibbs Free Energy 0.188812 Eh
Sum of electronic and zero-point Energies -1919.791003 Eh
Sum of electronic and thermal Energies -1919.767691 Eh
Sum of electronic and thermal Enthalpies -1919.766747 Eh
Sum of electronic and thermal Free Energies -1919.848424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5965 -4.1715 0.7316 4.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2494 -162.4596 -138.3938 17.1925 7.1621 -1.9956

Report data Creative Commons License
This HTML file Creative Commons License