GENERAL INFO

Title: 000146202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 3 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: -1481.66711543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3597 4.4907 -0.8222 4.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7499 -143.1297 -145.8327 -10.9983 -15.0438 4.4630

JOB |

Energies

Energy Value Units
SCF Done: -1481.66708765 Eh
Zero-point correction 0.310731 Eh
Thermal correction to Energy 0.333811 Eh
Thermal correction to Enthalpy 0.334755 Eh
Thermal correction to Gibbs Free Energy 0.255541 Eh
Sum of electronic and zero-point Energies -1481.356357 Eh
Sum of electronic and thermal Energies -1481.333277 Eh
Sum of electronic and thermal Enthalpies -1481.332333 Eh
Sum of electronic and thermal Free Energies -1481.411547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5182 2.6605 3.9164 4.7629

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4953 -148.2412 -146.1809 10.0303 -15.2780 -1.2023

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