GENERAL INFO

Title: 000264749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N3O7S
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: -1592.76377246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3624 1.1342 -1.1219 4.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0358 -155.1708 -149.1288 -16.0659 4.7418 -9.9044

JOB |

Energies

Energy Value Units
SCF Done: -1592.76370405 Eh
Zero-point correction 0.304277 Eh
Thermal correction to Energy 0.327770 Eh
Thermal correction to Enthalpy 0.328714 Eh
Thermal correction to Gibbs Free Energy 0.248251 Eh
Sum of electronic and zero-point Energies -1592.459427 Eh
Sum of electronic and thermal Energies -1592.435934 Eh
Sum of electronic and thermal Enthalpies -1592.434990 Eh
Sum of electronic and thermal Free Energies -1592.515453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3145 0.4992 1.6456 4.6446

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.0735 -161.9431 -144.4858 16.7250 4.4648 7.2406

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