GENERAL INFO

Title: 000002910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 Cl 1 N 3 O 4 S 2
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: -2262.52431452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7463 -6.6075 -5.6179 10.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4153 -182.1689 -167.0120 1.4659 14.6934 -0.7723

JOB |

Energies

Energy Value Units
SCF Done: -2262.52435194 Eh
Zero-point correction 0.288638 Eh
Thermal correction to Energy 0.312201 Eh
Thermal correction to Enthalpy 0.313145 Eh
Thermal correction to Gibbs Free Energy 0.234895 Eh
Sum of electronic and zero-point Energies -2262.235714 Eh
Sum of electronic and thermal Energies -2262.212151 Eh
Sum of electronic and thermal Enthalpies -2262.211207 Eh
Sum of electronic and thermal Free Energies -2262.289457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4457 -7.3364 -4.9757 10.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0679 -181.5296 -167.4271 -1.2207 12.7798 0.1683

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