GENERAL INFO

Title: 000103926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 2 O 4 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1157.83296516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9917 -6.8271 2.9414 7.6960

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2526 -74.7793 -93.0123 -4.6441 -0.2814 -1.3339

JOB |

Energies

Energy Value Units
SCF Done: -1157.83295911 Eh
Zero-point correction 0.221534 Eh
Thermal correction to Energy 0.238086 Eh
Thermal correction to Enthalpy 0.239031 Eh
Thermal correction to Gibbs Free Energy 0.176842 Eh
Sum of electronic and zero-point Energies -1157.611425 Eh
Sum of electronic and thermal Energies -1157.594873 Eh
Sum of electronic and thermal Enthalpies -1157.593929 Eh
Sum of electronic and thermal Free Energies -1157.656117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0844 8.5568 -0.0870 8.5576

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4176 -72.6836 -93.0265 -7.4242 0.8590 -4.5064

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