GENERAL INFO

Title: 000011499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 4 O 9
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: -1130.16998923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0549 -0.0003 -2.4719 2.4725

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0480 -139.7710 -113.9419 0.3346 -0.0488 0.1372

JOB |

Energies

Energy Value Units
SCF Done: -1130.16997748 Eh
Zero-point correction 0.217021 Eh
Thermal correction to Energy 0.237963 Eh
Thermal correction to Enthalpy 0.238907 Eh
Thermal correction to Gibbs Free Energy 0.159603 Eh
Sum of electronic and zero-point Energies -1129.952956 Eh
Sum of electronic and thermal Energies -1129.932014 Eh
Sum of electronic and thermal Enthalpies -1129.931070 Eh
Sum of electronic and thermal Free Energies -1130.010374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0392 -0.0345 -2.4721 2.4726

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2723 -139.5473 -112.8839 -0.0104 0.0655 -0.0366

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