GENERAL INFO

Title: 000256852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO4S
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: -1256.91478777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0895 2.5071 2.7034 3.6881

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5736 -122.1116 -115.3852 3.1932 -0.5826 -3.5739

JOB |

Energies

Energy Value Units
SCF Done: -1256.91490474 Eh
Zero-point correction 0.263081 Eh
Thermal correction to Energy 0.279955 Eh
Thermal correction to Enthalpy 0.280899 Eh
Thermal correction to Gibbs Free Energy 0.216810 Eh
Sum of electronic and zero-point Energies -1256.651824 Eh
Sum of electronic and thermal Energies -1256.634950 Eh
Sum of electronic and thermal Enthalpies -1256.634006 Eh
Sum of electronic and thermal Free Energies -1256.698095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1778 1.6204 3.3079 3.6877

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4607 -118.0359 -117.9861 4.8307 -0.9018 -4.3926

Report data Creative Commons License
This HTML file Creative Commons License