GENERAL INFO

Title: 000280790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2O3S
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: -1237.03976038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6544 5.7065 1.7238 5.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3128 -128.2520 -115.6104 11.1902 -4.5118 4.9674

JOB |

Energies

Energy Value Units
SCF Done: -1237.03973772 Eh
Zero-point correction 0.269013 Eh
Thermal correction to Energy 0.289502 Eh
Thermal correction to Enthalpy 0.290447 Eh
Thermal correction to Gibbs Free Energy 0.217040 Eh
Sum of electronic and zero-point Energies -1236.770724 Eh
Sum of electronic and thermal Energies -1236.750235 Eh
Sum of electronic and thermal Enthalpies -1236.749291 Eh
Sum of electronic and thermal Free Energies -1236.822697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6705 5.7919 1.4048 5.9974

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8146 -119.9469 -123.3848 -10.2666 -10.4880 -8.7921

Report data Creative Commons License
This HTML file Creative Commons License