GENERAL INFO

Title: 000002624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 9 O 5 S 3
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: -2680.75308361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4077 -8.1159 -2.3167 9.1020

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1217 -204.9622 -221.6621 14.6641 -20.1240 -4.3035

JOB |

Energies

Energy Value Units
SCF Done: -2680.75303906 Eh
Zero-point correction 0.342902 Eh
Thermal correction to Energy 0.376682 Eh
Thermal correction to Enthalpy 0.377626 Eh
Thermal correction to Gibbs Free Energy 0.269842 Eh
Sum of electronic and zero-point Energies -2680.410137 Eh
Sum of electronic and thermal Energies -2680.376357 Eh
Sum of electronic and thermal Enthalpies -2680.375413 Eh
Sum of electronic and thermal Free Energies -2680.483197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1483 7.9679 1.4736 9.1032

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5838 -211.8765 -216.4175 -0.5621 23.2444 6.8393

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