GENERAL INFO

Title: 000026618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 Cl 1 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: -1847.54644457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1205 -2.6728 0.2087 2.9057

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6599 -138.9307 -155.7712 -10.7260 20.8511 12.8731

JOB |

Energies

Energy Value Units
SCF Done: -1847.54645381 Eh
Zero-point correction 0.274749 Eh
Thermal correction to Energy 0.298551 Eh
Thermal correction to Enthalpy 0.299495 Eh
Thermal correction to Gibbs Free Energy 0.220325 Eh
Sum of electronic and zero-point Energies -1847.271704 Eh
Sum of electronic and thermal Energies -1847.247903 Eh
Sum of electronic and thermal Enthalpies -1847.246959 Eh
Sum of electronic and thermal Free Energies -1847.326128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0014 2.7264 0.0806 2.9057

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4521 -140.1429 -153.2006 11.7516 -20.0948 13.6795

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