GENERAL INFO

Title: 000218541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19ClN2O4S2
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: -2133.72081718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2807 0.1678 -0.0446 3.2853

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.2648 -146.9729 -145.6298 20.0873 5.4090 2.8338

JOB |

Energies

Energy Value Units
SCF Done: -2133.72075958 Eh
Zero-point correction 0.303095 Eh
Thermal correction to Energy 0.328689 Eh
Thermal correction to Enthalpy 0.329634 Eh
Thermal correction to Gibbs Free Energy 0.238332 Eh
Sum of electronic and zero-point Energies -2133.417665 Eh
Sum of electronic and thermal Energies -2133.392070 Eh
Sum of electronic and thermal Enthalpies -2133.391126 Eh
Sum of electronic and thermal Free Energies -2133.482427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2811 0.1254 0.1131 3.2854

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.3150 -145.6558 -146.4947 -20.1553 1.5705 -3.1782

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