GENERAL INFO

Title: 000194714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 5 O 8
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: -1339.98569880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4321 -1.4271 -2.7163 6.2388

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5984 -158.6969 -158.4849 -1.4878 -3.5775 10.7642

JOB |

Energies

Energy Value Units
SCF Done: -1339.98564690 Eh
Zero-point correction 0.289009 Eh
Thermal correction to Energy 0.313365 Eh
Thermal correction to Enthalpy 0.314310 Eh
Thermal correction to Gibbs Free Energy 0.230927 Eh
Sum of electronic and zero-point Energies -1339.696638 Eh
Sum of electronic and thermal Energies -1339.672281 Eh
Sum of electronic and thermal Enthalpies -1339.671337 Eh
Sum of electronic and thermal Free Energies -1339.754720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2883 -3.3099 0.0436 6.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4535 -148.8969 -167.0979 3.2295 -7.7349 -2.3169

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