GENERAL INFO

Title: 000214458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O4S
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: -1426.25053697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0554 0.5905 -5.3078 5.4438

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6105 -116.1115 -143.3990 -3.5198 -21.8273 -3.2440

JOB |

Energies

Energy Value Units
SCF Done: -1426.25054048 Eh
Zero-point correction 0.291256 Eh
Thermal correction to Energy 0.313898 Eh
Thermal correction to Enthalpy 0.314842 Eh
Thermal correction to Gibbs Free Energy 0.238626 Eh
Sum of electronic and zero-point Energies -1425.959284 Eh
Sum of electronic and thermal Energies -1425.936643 Eh
Sum of electronic and thermal Enthalpies -1425.935698 Eh
Sum of electronic and thermal Free Energies -1426.011914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4802 1.0509 -5.1323 5.4438

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5177 -116.0665 -149.2933 -3.0522 -20.0619 -2.9243

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