GENERAL INFO

Title: 000102556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81947
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: -1557.86755015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0975 3.3992 2.7502 11.9278

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9943 -160.5201 -145.6611 -12.2256 2.3112 0.5931

JOB |

Energies

Energy Value Units
SCF Done: -1557.86754758 Eh
Zero-point correction 0.334799 Eh
Thermal correction to Energy 0.360182 Eh
Thermal correction to Enthalpy 0.361126 Eh
Thermal correction to Gibbs Free Energy 0.277580 Eh
Sum of electronic and zero-point Energies -1557.532749 Eh
Sum of electronic and thermal Energies -1557.507366 Eh
Sum of electronic and thermal Enthalpies -1557.506422 Eh
Sum of electronic and thermal Free Energies -1557.589968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8620 4.6872 1.5250 11.9280

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2804 -157.9827 -147.6735 -10.5941 7.0289 3.8013

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