GENERAL INFO

Title: 000258123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N5O3
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: -925.274969063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6213 0.7202 -0.1614 3.6958

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5498 -112.8554 -111.6167 -8.9719 2.4273 -1.8815

JOB |

Energies

Energy Value Units
SCF Done: -925.274928586 Eh
Zero-point correction 0.241832 Eh
Thermal correction to Energy 0.260410 Eh
Thermal correction to Enthalpy 0.261354 Eh
Thermal correction to Gibbs Free Energy 0.193265 Eh
Sum of electronic and zero-point Energies -925.033096 Eh
Sum of electronic and thermal Energies -925.014518 Eh
Sum of electronic and thermal Enthalpies -925.013574 Eh
Sum of electronic and thermal Free Energies -925.081663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6199 0.7462 0.0465 3.6963

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4016 -112.0454 -112.3917 9.3138 0.8920 2.0539

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