GENERAL INFO

Title: 000097450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 Cl 1 F 1 N 1 O 4 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: -2005.61731764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2892 -0.4211 -0.6324 8.3240

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.6957 -159.4242 -170.2527 -31.4185 0.7622 0.3880

JOB |

Energies

Energy Value Units
SCF Done: -2005.61729662 Eh
Zero-point correction 0.270034 Eh
Thermal correction to Energy 0.294393 Eh
Thermal correction to Enthalpy 0.295338 Eh
Thermal correction to Gibbs Free Energy 0.211259 Eh
Sum of electronic and zero-point Energies -2005.347263 Eh
Sum of electronic and thermal Energies -2005.322903 Eh
Sum of electronic and thermal Enthalpies -2005.321959 Eh
Sum of electronic and thermal Free Energies -2005.406038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2752 -0.6111 -0.6612 8.3240

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.8591 -158.3021 -170.2394 -31.3566 3.3001 -0.2731

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