GENERAL INFO

Title: 000268687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O4S
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: -1388.36380839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1753 3.9269 -0.3062 9.9850

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7672 -129.9880 -138.7923 7.8723 11.3665 0.0221

JOB |

Energies

Energy Value Units
SCF Done: -1388.36378836 Eh
Zero-point correction 0.288860 Eh
Thermal correction to Energy 0.310688 Eh
Thermal correction to Enthalpy 0.311633 Eh
Thermal correction to Gibbs Free Energy 0.234153 Eh
Sum of electronic and zero-point Energies -1388.074929 Eh
Sum of electronic and thermal Energies -1388.053100 Eh
Sum of electronic and thermal Enthalpies -1388.052156 Eh
Sum of electronic and thermal Free Energies -1388.129635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2804 3.5359 1.0361 9.9851

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0332 -130.0639 -138.4655 -11.8943 9.7277 1.8953

Report data Creative Commons License
This HTML file Creative Commons License