GENERAL INFO

Title: 000233065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N4O6
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: -1135.78905107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3800 -0.2279 -4.2035 4.4300

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9716 -143.2728 -125.2878 -2.7512 -23.0418 4.7833

JOB |

Energies

Energy Value Units
SCF Done: -1135.78897311 Eh
Zero-point correction 0.288380 Eh
Thermal correction to Energy 0.308993 Eh
Thermal correction to Enthalpy 0.309937 Eh
Thermal correction to Gibbs Free Energy 0.238482 Eh
Sum of electronic and zero-point Energies -1135.500593 Eh
Sum of electronic and thermal Energies -1135.479980 Eh
Sum of electronic and thermal Enthalpies -1135.479036 Eh
Sum of electronic and thermal Free Energies -1135.550491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4514 -0.4773 -4.1581 4.4299

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4690 -144.1522 -123.7366 2.9248 23.1941 -0.1676

Report data Creative Commons License
This HTML file Creative Commons License