GENERAL INFO

Title: 000180810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 F 5 N 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: -1259.48067227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6741 -0.5445 -0.2933 4.7149

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8583 -87.4358 -94.9737 13.5836 -11.8248 -5.1929

JOB |

Energies

Energy Value Units
SCF Done: -1259.48066284 Eh
Zero-point correction 0.130471 Eh
Thermal correction to Energy 0.145292 Eh
Thermal correction to Enthalpy 0.146237 Eh
Thermal correction to Gibbs Free Energy 0.086261 Eh
Sum of electronic and zero-point Energies -1259.350192 Eh
Sum of electronic and thermal Energies -1259.335370 Eh
Sum of electronic and thermal Enthalpies -1259.334426 Eh
Sum of electronic and thermal Free Energies -1259.394402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6617 -0.5610 0.4287 4.7148

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5679 -86.8491 -95.9892 -14.2884 -11.0669 4.6302

Report data Creative Commons License
This HTML file Creative Commons License