GENERAL INFO

Title: 000063254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 Cl 1 N 4 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: -1845.81138536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4330 0.9520 2.0070 4.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9772 -158.4681 -157.8878 -10.3804 7.9214 3.7125

JOB |

Energies

Energy Value Units
SCF Done: -1845.81139683 Eh
Zero-point correction 0.296009 Eh
Thermal correction to Energy 0.317997 Eh
Thermal correction to Enthalpy 0.318941 Eh
Thermal correction to Gibbs Free Energy 0.242110 Eh
Sum of electronic and zero-point Energies -1845.515388 Eh
Sum of electronic and thermal Energies -1845.493400 Eh
Sum of electronic and thermal Enthalpies -1845.492456 Eh
Sum of electronic and thermal Free Energies -1845.569287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3416 -1.7239 -1.6614 4.9580

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7567 -158.8632 -159.3093 5.4596 -8.2532 4.6408

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