GENERAL INFO

Title: 000153801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 Cl 1 F 2 N 1 O 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: -1609.98888892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2477 1.2012 3.9866 4.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2413 -105.6044 -100.0520 12.5088 -7.6844 0.0095

JOB |

Energies

Energy Value Units
SCF Done: -1609.98884031 Eh
Zero-point correction 0.172803 Eh
Thermal correction to Energy 0.190342 Eh
Thermal correction to Enthalpy 0.191286 Eh
Thermal correction to Gibbs Free Energy 0.123413 Eh
Sum of electronic and zero-point Energies -1609.816037 Eh
Sum of electronic and thermal Energies -1609.798498 Eh
Sum of electronic and thermal Enthalpies -1609.797554 Eh
Sum of electronic and thermal Free Energies -1609.865427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2827 -1.4622 -3.8868 4.3463

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4575 -99.8979 -99.5016 -8.7442 9.8426 -2.7716

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