GENERAL INFO

Title: 000183524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 Cl 1 N 3 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: -1790.91373214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7473 -2.5215 1.7849 3.1784

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6744 -148.9743 -140.4348 -5.4165 -1.1481 9.6009

JOB |

Energies

Energy Value Units
SCF Done: -1790.91369748 Eh
Zero-point correction 0.303930 Eh
Thermal correction to Energy 0.327484 Eh
Thermal correction to Enthalpy 0.328428 Eh
Thermal correction to Gibbs Free Energy 0.250217 Eh
Sum of electronic and zero-point Energies -1790.609768 Eh
Sum of electronic and thermal Energies -1790.586214 Eh
Sum of electronic and thermal Enthalpies -1790.585270 Eh
Sum of electronic and thermal Free Energies -1790.663481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7251 -2.7417 -1.4359 3.1788

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0461 -151.6806 -138.1153 5.5545 -1.5062 -7.6471

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