GENERAL INFO

Title: 000078802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 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: -898.835862516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8282 2.3687 -0.0001 2.5093

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6289 -105.3021 -85.2709 2.1903 0.0014 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -898.835872587 Eh
Zero-point correction 0.094671 Eh
Thermal correction to Energy 0.107409 Eh
Thermal correction to Enthalpy 0.108354 Eh
Thermal correction to Gibbs Free Energy 0.054263 Eh
Sum of electronic and zero-point Energies -898.741202 Eh
Sum of electronic and thermal Energies -898.728463 Eh
Sum of electronic and thermal Enthalpies -898.727519 Eh
Sum of electronic and thermal Free Energies -898.781609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6116 -2.4336 -0.0001 2.5093

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1745 -105.7784 -85.2708 3.1226 -0.0013 0.0012

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