GENERAL INFO

Title: 000292440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H11ClN2O4S
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: -1464.59906208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3145 -3.4235 0.3301 3.6820

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8156 -89.8454 -102.9971 -0.5289 1.6024 0.9533

JOB |

Energies

Energy Value Units
SCF Done: -1464.59905484 Eh
Zero-point correction 0.174686 Eh
Thermal correction to Energy 0.191076 Eh
Thermal correction to Enthalpy 0.192020 Eh
Thermal correction to Gibbs Free Energy 0.127309 Eh
Sum of electronic and zero-point Energies -1464.424369 Eh
Sum of electronic and thermal Energies -1464.407979 Eh
Sum of electronic and thermal Enthalpies -1464.407035 Eh
Sum of electronic and thermal Free Energies -1464.471745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3305 3.3279 0.8449 3.6823

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8344 -90.8365 -101.5552 1.6967 -4.8118 1.9238

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