GENERAL INFO

Title: 000002421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 4 O 6
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: -1134.51128337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -6.3269 0.0027 6.3269

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8487 -118.0176 -130.3295 0.0235 11.1563 -0.0127

JOB |

Energies

Energy Value Units
SCF Done: -1134.51128183 Eh
Zero-point correction 0.260945 Eh
Thermal correction to Energy 0.283677 Eh
Thermal correction to Enthalpy 0.284621 Eh
Thermal correction to Gibbs Free Energy 0.204172 Eh
Sum of electronic and zero-point Energies -1134.250337 Eh
Sum of electronic and thermal Energies -1134.227605 Eh
Sum of electronic and thermal Enthalpies -1134.226661 Eh
Sum of electronic and thermal Free Energies -1134.307110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 6.3269 -0.0015 6.3269

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6214 -120.2014 -130.5566 0.0130 -11.0877 0.0086

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