GENERAL INFO

Title: 000232670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14ClNO2S4
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: -2721.87279649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5282 -1.2538 -3.4331 4.4440

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7261 -179.8119 -156.6399 11.9948 -16.2512 -3.7645

JOB |

Energies

Energy Value Units
SCF Done: -2721.87277917 Eh
Zero-point correction 0.240293 Eh
Thermal correction to Energy 0.263287 Eh
Thermal correction to Enthalpy 0.264231 Eh
Thermal correction to Gibbs Free Energy 0.182981 Eh
Sum of electronic and zero-point Energies -2721.632486 Eh
Sum of electronic and thermal Energies -2721.609492 Eh
Sum of electronic and thermal Enthalpies -2721.608548 Eh
Sum of electronic and thermal Free Energies -2721.689799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4441 -1.8102 -3.2390 4.4432

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6224 -149.4119 -153.9780 -27.0700 12.0634 -13.9272

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