GENERAL INFO

Title: 000249346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15N3O5S
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: -1593.51550489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0665 -2.7171 5.5227 6.8765

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1088 -174.1513 -158.9304 -4.3163 -22.9277 -6.3664

JOB |

Energies

Energy Value Units
SCF Done: -1593.51553067 Eh
Zero-point correction 0.294119 Eh
Thermal correction to Energy 0.318292 Eh
Thermal correction to Enthalpy 0.319236 Eh
Thermal correction to Gibbs Free Energy 0.237064 Eh
Sum of electronic and zero-point Energies -1593.221412 Eh
Sum of electronic and thermal Energies -1593.197239 Eh
Sum of electronic and thermal Enthalpies -1593.196295 Eh
Sum of electronic and thermal Free Energies -1593.278466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0548 4.2650 -4.4453 6.8763

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6465 -169.4549 -163.6962 -2.4815 22.9287 -9.5630

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