GENERAL INFO

Title: 000270263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N6O6
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: -1167.92747558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5951 -3.9523 -0.3456 6.8590

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9650 -126.9164 -127.1193 5.2074 16.8479 4.6524

JOB |

Energies

Energy Value Units
SCF Done: -1167.92745393 Eh
Zero-point correction 0.268604 Eh
Thermal correction to Energy 0.288674 Eh
Thermal correction to Enthalpy 0.289618 Eh
Thermal correction to Gibbs Free Energy 0.219614 Eh
Sum of electronic and zero-point Energies -1167.658850 Eh
Sum of electronic and thermal Energies -1167.638780 Eh
Sum of electronic and thermal Enthalpies -1167.637836 Eh
Sum of electronic and thermal Free Energies -1167.707840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3640 -3.6353 -2.2502 6.8594

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8058 -123.9963 -134.4471 -12.6136 11.2738 -1.7479

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