GENERAL INFO

Title: 000181465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 4 O 9 S 1
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: -1911.32170906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8585 1.6148 2.0582 3.8749

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2039 -194.3439 -197.0122 18.8780 33.6490 -0.2263

JOB |

Energies

Energy Value Units
SCF Done: -1911.32159053 Eh
Zero-point correction 0.322810 Eh
Thermal correction to Energy 0.351444 Eh
Thermal correction to Enthalpy 0.352389 Eh
Thermal correction to Gibbs Free Energy 0.258382 Eh
Sum of electronic and zero-point Energies -1910.998780 Eh
Sum of electronic and thermal Energies -1910.970146 Eh
Sum of electronic and thermal Enthalpies -1910.969202 Eh
Sum of electronic and thermal Free Energies -1911.063209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1609 2.2035 0.4175 3.8757

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1399 -185.8151 -194.8067 40.1896 14.0910 1.6022

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