GENERAL INFO

Title: 000002647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 3 O 5 S 1
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: -1557.94627689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7388 -1.4927 -4.1294 4.4526

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7010 -157.3826 -154.1966 12.8529 4.8836 -3.2643

JOB |

Energies

Energy Value Units
SCF Done: -1557.94629555 Eh
Zero-point correction 0.335403 Eh
Thermal correction to Energy 0.360629 Eh
Thermal correction to Enthalpy 0.361573 Eh
Thermal correction to Gibbs Free Energy 0.277537 Eh
Sum of electronic and zero-point Energies -1557.610892 Eh
Sum of electronic and thermal Energies -1557.585666 Eh
Sum of electronic and thermal Enthalpies -1557.584722 Eh
Sum of electronic and thermal Free Energies -1557.668758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7175 0.1688 4.3913 4.4527

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5271 -155.1686 -156.0847 -10.4108 -8.3932 -2.1668

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