GENERAL INFO

Title: 000148700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 4 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: -1322.83046038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7321 -3.0051 -1.2109 6.5843

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5407 -149.5325 -139.5128 14.8509 17.0992 -6.3257

JOB |

Energies

Energy Value Units
SCF Done: -1322.83046183 Eh
Zero-point correction 0.275652 Eh
Thermal correction to Energy 0.300601 Eh
Thermal correction to Enthalpy 0.301546 Eh
Thermal correction to Gibbs Free Energy 0.215368 Eh
Sum of electronic and zero-point Energies -1322.554810 Eh
Sum of electronic and thermal Energies -1322.529860 Eh
Sum of electronic and thermal Enthalpies -1322.528916 Eh
Sum of electronic and thermal Free Energies -1322.615094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6584 -3.1106 1.2887 6.5844

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.8301 -148.3296 -139.4548 -13.9846 16.5186 5.9835

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