GENERAL INFO

Title: 000199209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O4S
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: -1427.59708833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9587 5.0544 3.4779 6.4404

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5337 -148.7531 -149.9566 -1.8388 3.3996 -2.2689

JOB |

Energies

Energy Value Units
SCF Done: -1427.59706544 Eh
Zero-point correction 0.316602 Eh
Thermal correction to Energy 0.338045 Eh
Thermal correction to Enthalpy 0.338989 Eh
Thermal correction to Gibbs Free Energy 0.264251 Eh
Sum of electronic and zero-point Energies -1427.280463 Eh
Sum of electronic and thermal Energies -1427.259020 Eh
Sum of electronic and thermal Enthalpies -1427.258076 Eh
Sum of electronic and thermal Free Energies -1427.332814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8342 -6.1551 -0.4863 6.4410

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0091 -150.3204 -148.4749 -1.3584 -1.7490 -3.5388

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