GENERAL INFO

Title: 000101718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 O 4 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: -1427.59711411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3766 6.2508 0.2010 6.4038

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7941 -150.1053 -147.5211 1.0915 3.3215 1.4197

JOB |

Energies

Energy Value Units
SCF Done: -1427.59710933 Eh
Zero-point correction 0.316853 Eh
Thermal correction to Energy 0.339110 Eh
Thermal correction to Enthalpy 0.340054 Eh
Thermal correction to Gibbs Free Energy 0.262413 Eh
Sum of electronic and zero-point Energies -1427.280256 Eh
Sum of electronic and thermal Energies -1427.257999 Eh
Sum of electronic and thermal Enthalpies -1427.257055 Eh
Sum of electronic and thermal Free Energies -1427.334696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9017 -6.0707 -0.7403 6.4045

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8541 -149.7163 -148.6237 -1.4297 -2.3150 -2.9415

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