GENERAL INFO

Title: 000279340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175469
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: -1388.09267626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4945 -0.7684 4.9402 9.8566

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5745 -135.2191 -134.5419 10.0098 1.6694 12.0976

JOB |

Energies

Energy Value Units
SCF Done: -1388.09273909 Eh
Zero-point correction 0.281565 Eh
Thermal correction to Energy 0.303894 Eh
Thermal correction to Enthalpy 0.304838 Eh
Thermal correction to Gibbs Free Energy 0.227503 Eh
Sum of electronic and zero-point Energies -1387.811174 Eh
Sum of electronic and thermal Energies -1387.788845 Eh
Sum of electronic and thermal Enthalpies -1387.787901 Eh
Sum of electronic and thermal Free Energies -1387.865236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9433 -1.2698 3.9426 9.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9489 -130.8885 -136.3565 6.9574 -4.8093 11.8721

Report data Creative Commons License
This HTML file Creative Commons License