GENERAL INFO

Title: 000055248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -1466.73840973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1868 -4.3380 -1.0046 4.4567

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5694 -148.2527 -140.4484 -9.0297 5.7769 -2.6354

JOB |

Energies

Energy Value Units
SCF Done: -1466.73847617 Eh
Zero-point correction 0.340844 Eh
Thermal correction to Energy 0.365585 Eh
Thermal correction to Enthalpy 0.366530 Eh
Thermal correction to Gibbs Free Energy 0.282310 Eh
Sum of electronic and zero-point Energies -1466.397632 Eh
Sum of electronic and thermal Energies -1466.372891 Eh
Sum of electronic and thermal Enthalpies -1466.371947 Eh
Sum of electronic and thermal Free Energies -1466.456166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2808 4.2549 1.2926 4.4558

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3686 -139.9950 -141.9147 9.5845 -4.7364 -2.2429

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