GENERAL INFO

Title: 000293410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11NO2S
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: -837.795065397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1165 -1.8462 2.9960 4.1066

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7824 -70.2585 -64.5584 -3.6234 5.0399 1.9799

JOB |

Energies

Energy Value Units
SCF Done: -837.795017458 Eh
Zero-point correction 0.165617 Eh
Thermal correction to Energy 0.177662 Eh
Thermal correction to Enthalpy 0.178606 Eh
Thermal correction to Gibbs Free Energy 0.125291 Eh
Sum of electronic and zero-point Energies -837.629400 Eh
Sum of electronic and thermal Energies -837.617356 Eh
Sum of electronic and thermal Enthalpies -837.616412 Eh
Sum of electronic and thermal Free Energies -837.669726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6703 3.0434 0.6862 4.1066

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0449 -66.0976 -65.4810 -6.4721 -0.0843 3.4842

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