GENERAL INFO

Title: 000249018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13NO2S3
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: -1634.89101744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9155 -1.8960 1.6406 3.1552

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3070 -112.0553 -105.5868 2.5707 3.6911 -2.9443

JOB |

Energies

Energy Value Units
SCF Done: -1634.89103768 Eh
Zero-point correction 0.189300 Eh
Thermal correction to Energy 0.206180 Eh
Thermal correction to Enthalpy 0.207124 Eh
Thermal correction to Gibbs Free Energy 0.143308 Eh
Sum of electronic and zero-point Energies -1634.701738 Eh
Sum of electronic and thermal Energies -1634.684858 Eh
Sum of electronic and thermal Enthalpies -1634.683913 Eh
Sum of electronic and thermal Free Energies -1634.747730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4784 -0.8116 1.7764 3.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6634 -97.3171 -101.6281 20.5405 6.3865 3.7086

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