GENERAL INFO

Title: 000296066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186532
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: -1388.17796170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6726 -9.3226 1.0993 9.4113

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9100 -149.4298 -122.5835 18.6796 4.9042 4.3191

JOB |

Energies

Energy Value Units
SCF Done: -1388.17800695 Eh
Zero-point correction 0.287175 Eh
Thermal correction to Energy 0.309361 Eh
Thermal correction to Enthalpy 0.310305 Eh
Thermal correction to Gibbs Free Energy 0.232033 Eh
Sum of electronic and zero-point Energies -1387.890832 Eh
Sum of electronic and thermal Energies -1387.868646 Eh
Sum of electronic and thermal Enthalpies -1387.867702 Eh
Sum of electronic and thermal Free Energies -1387.945974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7789 -9.0982 -2.2759 9.4109

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3625 -147.5425 -123.5546 17.6328 11.3019 -6.0915

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