GENERAL INFO

Title: 000024499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 2 Cl 1 N 1 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: -1063.95838260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2384 3.9664 0.0056 4.5544

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5975 -40.2552 -46.9860 5.0951 0.2427 -0.2587

JOB |

Energies

Energy Value Units
SCF Done: -1063.95842483 Eh
Zero-point correction 0.033084 Eh
Thermal correction to Energy 0.039763 Eh
Thermal correction to Enthalpy 0.040707 Eh
Thermal correction to Gibbs Free Energy 0.002148 Eh
Sum of electronic and zero-point Energies -1063.925341 Eh
Sum of electronic and thermal Energies -1063.918662 Eh
Sum of electronic and thermal Enthalpies -1063.917718 Eh
Sum of electronic and thermal Free Energies -1063.956277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8393 4.4723 -0.1923 4.5545

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7165 -38.0427 -46.9230 -3.0878 0.1145 -0.3840

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