GENERAL INFO

Title: 000192264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 F 2 N 3 O 1 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: -1301.09963327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1387 -5.0645 1.1438 5.1939

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3928 -118.3602 -117.6296 5.9811 -1.4822 -7.4485

JOB |

Energies

Energy Value Units
SCF Done: -1301.09959459 Eh
Zero-point correction 0.234092 Eh
Thermal correction to Energy 0.252257 Eh
Thermal correction to Enthalpy 0.253201 Eh
Thermal correction to Gibbs Free Energy 0.186766 Eh
Sum of electronic and zero-point Energies -1300.865502 Eh
Sum of electronic and thermal Energies -1300.847337 Eh
Sum of electronic and thermal Enthalpies -1300.846393 Eh
Sum of electronic and thermal Free Energies -1300.912828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5834 -3.5935 -1.1029 5.1933

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4953 -128.0217 -117.7517 -1.3252 -5.9861 4.0203

Report data Creative Commons License
This HTML file Creative Commons License