GENERAL INFO

Title: 000268707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N5O5
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: -1113.43197012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4701 -4.8628 -0.4849 10.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4245 -132.1191 -128.7641 6.3022 -0.3674 -1.0450

JOB |

Energies

Energy Value Units
SCF Done: -1113.43199928 Eh
Zero-point correction 0.255296 Eh
Thermal correction to Energy 0.275705 Eh
Thermal correction to Enthalpy 0.276649 Eh
Thermal correction to Gibbs Free Energy 0.202203 Eh
Sum of electronic and zero-point Energies -1113.176703 Eh
Sum of electronic and thermal Energies -1113.156295 Eh
Sum of electronic and thermal Enthalpies -1113.155351 Eh
Sum of electronic and thermal Free Energies -1113.229796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3964 -4.8689 -1.2529 10.6568

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0161 -131.6201 -128.9884 6.4152 0.8671 -1.4907

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