GENERAL INFO

Title: 000239994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15NO3S
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: -1029.58174159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3087 -1.0003 -0.5973 1.7522

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2396 -94.9488 -99.1643 -1.5864 -13.4929 8.2522

JOB |

Energies

Energy Value Units
SCF Done: -1029.58178027 Eh
Zero-point correction 0.231799 Eh
Thermal correction to Energy 0.247549 Eh
Thermal correction to Enthalpy 0.248493 Eh
Thermal correction to Gibbs Free Energy 0.190083 Eh
Sum of electronic and zero-point Energies -1029.349982 Eh
Sum of electronic and thermal Energies -1029.334232 Eh
Sum of electronic and thermal Enthalpies -1029.333288 Eh
Sum of electronic and thermal Free Energies -1029.391697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1992 0.9384 -0.8668 1.7521

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7162 -98.9684 -96.4941 1.8804 13.8665 -7.0703

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