GENERAL INFO

Title: 000273870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N6O6
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: -1246.41276058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9049 8.5236 5.4380 10.2884

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8677 -106.8787 -159.2734 -2.6125 12.4440 -9.4972

JOB |

Energies

Energy Value Units
SCF Done: -1246.41275435 Eh
Zero-point correction 0.320962 Eh
Thermal correction to Energy 0.345868 Eh
Thermal correction to Enthalpy 0.346813 Eh
Thermal correction to Gibbs Free Energy 0.262404 Eh
Sum of electronic and zero-point Energies -1246.091792 Eh
Sum of electronic and thermal Energies -1246.066886 Eh
Sum of electronic and thermal Enthalpies -1246.065942 Eh
Sum of electronic and thermal Free Energies -1246.150351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6328 3.6205 5.8724 10.2885

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4514 -129.0491 -161.3612 22.5614 3.1288 -13.0748

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