GENERAL INFO

Title: 000129350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67230
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: -1038.41720268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6560 6.7399 -3.0322 9.3065

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3340 -136.6699 -120.1055 0.9131 15.5214 -5.9546

JOB |

Energies

Energy Value Units
SCF Done: -1038.41719931 Eh
Zero-point correction 0.254902 Eh
Thermal correction to Energy 0.272754 Eh
Thermal correction to Enthalpy 0.273698 Eh
Thermal correction to Gibbs Free Energy 0.207264 Eh
Sum of electronic and zero-point Energies -1038.162297 Eh
Sum of electronic and thermal Energies -1038.144446 Eh
Sum of electronic and thermal Enthalpies -1038.143502 Eh
Sum of electronic and thermal Free Energies -1038.209935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6315 6.7887 2.9681 9.3064

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1224 -136.6685 -120.3011 -1.8886 14.9170 6.0250

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