GENERAL INFO

Title: 000097229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 F 3 N 2 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: -1227.26701486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1025 -3.2247 -0.0003 5.2181

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6912 -96.3261 -100.8139 5.6627 -0.0071 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1227.26700854 Eh
Zero-point correction 0.129021 Eh
Thermal correction to Energy 0.142759 Eh
Thermal correction to Enthalpy 0.143704 Eh
Thermal correction to Gibbs Free Energy 0.085406 Eh
Sum of electronic and zero-point Energies -1227.137988 Eh
Sum of electronic and thermal Energies -1227.124249 Eh
Sum of electronic and thermal Enthalpies -1227.123305 Eh
Sum of electronic and thermal Free Energies -1227.181602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1726 3.1334 0.0013 5.2181

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8125 -97.0532 -100.8138 6.0089 0.0045 0.0004

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