GENERAL INFO

Title: 000295440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17Cl2NO4S
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: -2368.36612637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3448 0.9294 2.1319 2.6864

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6001 -183.7506 -170.5581 6.9410 3.3312 6.3023

JOB |

Energies

Energy Value Units
SCF Done: -2368.36618996 Eh
Zero-point correction 0.314161 Eh
Thermal correction to Energy 0.340581 Eh
Thermal correction to Enthalpy 0.341526 Eh
Thermal correction to Gibbs Free Energy 0.251678 Eh
Sum of electronic and zero-point Energies -2368.052029 Eh
Sum of electronic and thermal Energies -2368.025608 Eh
Sum of electronic and thermal Enthalpies -2368.024664 Eh
Sum of electronic and thermal Free Energies -2368.114512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6627 -1.6845 -1.9854 2.6867

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6183 -170.2312 -172.3125 -16.1971 1.1863 7.4196

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