GENERAL INFO

Title: 000042619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 Cl 2 N 2 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: -2460.33407553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7561 1.2793 -3.1763 6.6977

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6938 -185.4194 -187.3466 0.7733 1.2923 -11.2377

JOB |

Energies

Energy Value Units
SCF Done: -2460.33402042 Eh
Zero-point correction 0.308266 Eh
Thermal correction to Energy 0.337339 Eh
Thermal correction to Enthalpy 0.338283 Eh
Thermal correction to Gibbs Free Energy 0.243763 Eh
Sum of electronic and zero-point Energies -2460.025755 Eh
Sum of electronic and thermal Energies -2459.996681 Eh
Sum of electronic and thermal Enthalpies -2459.995737 Eh
Sum of electronic and thermal Free Energies -2460.090257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4929 -2.0118 3.2614 6.6974

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2118 -185.3215 -187.3149 2.8632 0.8262 -11.4841

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