GENERAL INFO

Title: 000250313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO4S
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: -1369.69224097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2925 -2.1563 -0.2124 5.7189

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2397 -92.2880 -147.1667 1.8289 0.1167 -1.0745

JOB |

Energies

Energy Value Units
SCF Done: -1369.69219012 Eh
Zero-point correction 0.252334 Eh
Thermal correction to Energy 0.271803 Eh
Thermal correction to Enthalpy 0.272747 Eh
Thermal correction to Gibbs Free Energy 0.201679 Eh
Sum of electronic and zero-point Energies -1369.439856 Eh
Sum of electronic and thermal Energies -1369.420387 Eh
Sum of electronic and thermal Enthalpies -1369.419443 Eh
Sum of electronic and thermal Free Energies -1369.490511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6253 -3.3567 -0.2120 5.7189

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0277 -97.0574 -147.1842 12.9206 0.1072 0.0107

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