GENERAL INFO

Title: 000293725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17N5O5
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: -1077.87539814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6366 -6.8183 2.3267 7.3879

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1362 -113.9143 -125.2134 -5.6683 5.9647 5.7002

JOB |

Energies

Energy Value Units
SCF Done: -1077.87530475 Eh
Zero-point correction 0.293941 Eh
Thermal correction to Energy 0.315786 Eh
Thermal correction to Enthalpy 0.316730 Eh
Thermal correction to Gibbs Free Energy 0.240427 Eh
Sum of electronic and zero-point Energies -1077.581364 Eh
Sum of electronic and thermal Energies -1077.559519 Eh
Sum of electronic and thermal Enthalpies -1077.558575 Eh
Sum of electronic and thermal Free Energies -1077.634878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6401 -7.1999 -0.2432 7.3883

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8820 -119.9932 -120.2298 -7.3224 2.7396 7.3489

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