GENERAL INFO

Title: 000184272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 F 1 N 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: -1161.26234300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5581 0.0946 -0.0247 0.5666

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2506 -109.4810 -113.9140 10.1802 -1.0862 -0.5725

JOB |

Energies

Energy Value Units
SCF Done: -1161.26235593 Eh
Zero-point correction 0.179908 Eh
Thermal correction to Energy 0.194262 Eh
Thermal correction to Enthalpy 0.195207 Eh
Thermal correction to Gibbs Free Energy 0.136415 Eh
Sum of electronic and zero-point Energies -1161.082448 Eh
Sum of electronic and thermal Energies -1161.068093 Eh
Sum of electronic and thermal Enthalpies -1161.067149 Eh
Sum of electronic and thermal Free Energies -1161.125941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5583 -0.0949 0.0182 0.5666

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2742 -109.3623 -113.9838 -10.2963 -0.1382 0.0169

Report data Creative Commons License
This HTML file Creative Commons License