GENERAL INFO

Title: 000191112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -1426.37035619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4488 -0.0925 1.5981 2.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4055 -150.8868 -147.2179 5.2762 0.3733 10.2878

JOB |

Energies

Energy Value Units
SCF Done: -1426.37035912 Eh
Zero-point correction 0.293146 Eh
Thermal correction to Energy 0.315339 Eh
Thermal correction to Enthalpy 0.316283 Eh
Thermal correction to Gibbs Free Energy 0.238460 Eh
Sum of electronic and zero-point Energies -1426.077213 Eh
Sum of electronic and thermal Energies -1426.055021 Eh
Sum of electronic and thermal Enthalpies -1426.054076 Eh
Sum of electronic and thermal Free Energies -1426.131900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5442 -1.0606 -1.0758 2.1603

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0979 -158.9774 -138.6506 -4.8236 2.9485 0.6088

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