GENERAL INFO

Title: 000259815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N5O5
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: -1076.72514500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7964 -4.4549 1.4025 7.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4349 -123.0206 -122.6703 -8.4175 7.9855 1.7195

JOB |

Energies

Energy Value Units
SCF Done: -1076.72506331 Eh
Zero-point correction 0.275816 Eh
Thermal correction to Energy 0.294906 Eh
Thermal correction to Enthalpy 0.295850 Eh
Thermal correction to Gibbs Free Energy 0.228239 Eh
Sum of electronic and zero-point Energies -1076.449247 Eh
Sum of electronic and thermal Energies -1076.430157 Eh
Sum of electronic and thermal Enthalpies -1076.429213 Eh
Sum of electronic and thermal Free Energies -1076.496825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4810 3.2275 1.7298 7.4440

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5199 -120.6999 -121.5864 -6.9947 -11.4791 -0.0241

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