GENERAL INFO

Title: 000077498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 F 1 N 1 O 5 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: -1158.60089107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7179 3.5033 1.5648 4.2039

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8965 -87.1836 -87.3327 -5.5164 8.4563 -2.4244

JOB |

Energies

Energy Value Units
SCF Done: -1158.60090436 Eh
Zero-point correction 0.100929 Eh
Thermal correction to Energy 0.114512 Eh
Thermal correction to Enthalpy 0.115456 Eh
Thermal correction to Gibbs Free Energy 0.058445 Eh
Sum of electronic and zero-point Energies -1158.499976 Eh
Sum of electronic and thermal Energies -1158.486393 Eh
Sum of electronic and thermal Enthalpies -1158.485448 Eh
Sum of electronic and thermal Free Energies -1158.542459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5855 3.5839 1.5213 4.2038

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5802 -87.3162 -87.7483 -6.9687 8.6254 -1.8292

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