GENERAL INFO

Title: 000188216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -981.190427453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4292 0.7048 -3.5806 6.5417

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9155 -107.1128 -101.6715 29.3109 10.9446 7.3003

JOB |

Energies

Energy Value Units
SCF Done: -981.190509834 Eh
Zero-point correction 0.222941 Eh
Thermal correction to Energy 0.239765 Eh
Thermal correction to Enthalpy 0.240709 Eh
Thermal correction to Gibbs Free Energy 0.178323 Eh
Sum of electronic and zero-point Energies -980.967569 Eh
Sum of electronic and thermal Energies -980.950745 Eh
Sum of electronic and thermal Enthalpies -980.949801 Eh
Sum of electronic and thermal Free Energies -981.012187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5649 0.5410 3.3958 6.5416

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1042 -96.2785 -102.6453 -24.9038 -8.5907 7.2728

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