GENERAL INFO

Title: 000054362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 5 O 7 S 2
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: -2213.16494477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1164 -3.5726 1.1463 3.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2647 -180.7582 -180.5204 7.5867 25.6765 3.4044

JOB |

Energies

Energy Value Units
SCF Done: -2213.16491139 Eh
Zero-point correction 0.306740 Eh
Thermal correction to Energy 0.337309 Eh
Thermal correction to Enthalpy 0.338253 Eh
Thermal correction to Gibbs Free Energy 0.238183 Eh
Sum of electronic and zero-point Energies -2212.858171 Eh
Sum of electronic and thermal Energies -2212.827603 Eh
Sum of electronic and thermal Enthalpies -2212.826659 Eh
Sum of electronic and thermal Free Energies -2212.926729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1730 3.2624 -1.8494 3.7541

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0851 -180.5177 -182.3146 -13.0395 -23.2318 3.6785

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