GENERAL INFO

Title: 000183525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 Cl 1 N 3 O 2 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: -1676.58261022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8041 -3.8334 -2.5714 4.9560

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0995 -131.1680 -128.5480 4.2311 -0.3181 -3.5904

JOB |

Energies

Energy Value Units
SCF Done: -1676.58248860 Eh
Zero-point correction 0.273770 Eh
Thermal correction to Energy 0.294440 Eh
Thermal correction to Enthalpy 0.295384 Eh
Thermal correction to Gibbs Free Energy 0.223604 Eh
Sum of electronic and zero-point Energies -1676.308719 Eh
Sum of electronic and thermal Energies -1676.288049 Eh
Sum of electronic and thermal Enthalpies -1676.287105 Eh
Sum of electronic and thermal Free Energies -1676.358885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7296 -4.1851 -2.0133 4.9558

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3499 -132.2029 -127.4537 4.8682 -0.4732 -2.5292

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