GENERAL INFO

Title: 000259585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N4O7
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: -1131.18204536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8244 0.8126 -1.5975 10.9718

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7961 -116.1530 -138.6730 8.8436 8.4449 18.8879

JOB |

Energies

Energy Value Units
SCF Done: -1131.18202068 Eh
Zero-point correction 0.213804 Eh
Thermal correction to Energy 0.233289 Eh
Thermal correction to Enthalpy 0.234233 Eh
Thermal correction to Gibbs Free Energy 0.162815 Eh
Sum of electronic and zero-point Energies -1130.968216 Eh
Sum of electronic and thermal Energies -1130.948732 Eh
Sum of electronic and thermal Enthalpies -1130.947788 Eh
Sum of electronic and thermal Free Energies -1131.019205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3558 -3.0221 2.0044 10.9724

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9588 -142.6919 -106.3191 6.0942 -4.8506 -16.2481

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