GENERAL INFO

Title: 000265910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N7O4
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: -1147.66007335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3969 5.6795 -0.2028 8.5568

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5519 -140.3435 -130.7271 -8.8278 -3.5399 3.5280

JOB |

Energies

Energy Value Units
SCF Done: -1147.66007686 Eh
Zero-point correction 0.262415 Eh
Thermal correction to Energy 0.283197 Eh
Thermal correction to Enthalpy 0.284142 Eh
Thermal correction to Gibbs Free Energy 0.210854 Eh
Sum of electronic and zero-point Energies -1147.397662 Eh
Sum of electronic and thermal Energies -1147.376879 Eh
Sum of electronic and thermal Enthalpies -1147.375935 Eh
Sum of electronic and thermal Free Energies -1147.449223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5872 -6.4756 -0.2249 8.5558

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1325 -142.2507 -130.5007 -10.2194 3.7105 -3.0110

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