GENERAL INFO

Title: 000229924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N4O8
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: -1284.97251059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0136 6.2852 -0.0120 6.2852

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4193 -128.2204 -131.2781 0.0774 56.3408 0.0227

JOB |

Energies

Energy Value Units
SCF Done: -1284.97251429 Eh
Zero-point correction 0.271870 Eh
Thermal correction to Energy 0.297529 Eh
Thermal correction to Enthalpy 0.298473 Eh
Thermal correction to Gibbs Free Energy 0.208628 Eh
Sum of electronic and zero-point Energies -1284.700644 Eh
Sum of electronic and thermal Energies -1284.674986 Eh
Sum of electronic and thermal Enthalpies -1284.674041 Eh
Sum of electronic and thermal Free Energies -1284.763887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0170 6.2853 -0.0033 6.2853

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2752 -128.1164 -133.4221 0.0319 57.3958 -0.0080

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