GENERAL INFO

Title: 000175669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 F 1 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: -1240.02890964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4780 -0.5491 -0.0129 8.4958

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5001 -119.3647 -122.2805 1.2176 0.2196 0.5170

JOB |

Energies

Energy Value Units
SCF Done: -1240.02891607 Eh
Zero-point correction 0.250685 Eh
Thermal correction to Energy 0.269365 Eh
Thermal correction to Enthalpy 0.270310 Eh
Thermal correction to Gibbs Free Energy 0.201280 Eh
Sum of electronic and zero-point Energies -1239.778231 Eh
Sum of electronic and thermal Energies -1239.759551 Eh
Sum of electronic and thermal Enthalpies -1239.758606 Eh
Sum of electronic and thermal Free Energies -1239.827636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4882 0.3587 -0.0563 8.4959

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1186 -119.4592 -122.3205 -0.6097 -0.2473 -0.3632

Report data Creative Commons License
This HTML file Creative Commons License