GENERAL INFO

Title: 000251508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N6O6
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: -1284.48361788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7264 -3.7497 3.0897 6.7783

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7551 -144.9947 -148.3093 -14.4939 15.1831 3.2151

JOB |

Energies

Energy Value Units
SCF Done: -1284.48360731 Eh
Zero-point correction 0.328306 Eh
Thermal correction to Energy 0.351819 Eh
Thermal correction to Enthalpy 0.352764 Eh
Thermal correction to Gibbs Free Energy 0.274621 Eh
Sum of electronic and zero-point Energies -1284.155301 Eh
Sum of electronic and thermal Energies -1284.131788 Eh
Sum of electronic and thermal Enthalpies -1284.130844 Eh
Sum of electronic and thermal Free Energies -1284.208986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9192 -2.8320 -3.7043 6.7779

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0520 -141.8154 -149.8485 15.6100 15.4262 -1.5742

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