GENERAL INFO

Title: 000190097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 1 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: -1563.77377803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8964 4.0678 -3.0167 5.1431

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8763 -161.4998 -160.6297 12.8445 21.9256 7.6676

JOB |

Energies

Energy Value Units
SCF Done: -1563.77374905 Eh
Zero-point correction 0.362032 Eh
Thermal correction to Energy 0.388236 Eh
Thermal correction to Enthalpy 0.389180 Eh
Thermal correction to Gibbs Free Energy 0.303786 Eh
Sum of electronic and zero-point Energies -1563.411717 Eh
Sum of electronic and thermal Energies -1563.385513 Eh
Sum of electronic and thermal Enthalpies -1563.384569 Eh
Sum of electronic and thermal Free Energies -1563.469963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5969 -0.3669 -5.0952 5.1432

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7389 -158.8655 -168.3305 22.6654 -1.3702 -3.9099

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