GENERAL INFO

Title: 000130591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 5 O 4
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: -1038.42069867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6586 1.3353 -0.6614 9.7728

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8180 -151.9371 -109.5934 -15.3149 -5.7151 -9.9120

JOB |

Energies

Energy Value Units
SCF Done: -1038.42070221 Eh
Zero-point correction 0.254815 Eh
Thermal correction to Energy 0.272646 Eh
Thermal correction to Enthalpy 0.273590 Eh
Thermal correction to Gibbs Free Energy 0.207005 Eh
Sum of electronic and zero-point Energies -1038.165888 Eh
Sum of electronic and thermal Energies -1038.148056 Eh
Sum of electronic and thermal Enthalpies -1038.147112 Eh
Sum of electronic and thermal Free Energies -1038.213697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6595 1.4829 0.0736 9.7729

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3230 -149.0883 -113.7321 -15.2021 5.5967 15.6391

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