GENERAL INFO

Title: 000298334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N5O5
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: -1037.39616952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2568 0.6811 1.0481 3.4884

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8933 -110.2249 -128.8658 -0.1938 1.2132 -8.2133

JOB |

Energies

Energy Value Units
SCF Done: -1037.39618454 Eh
Zero-point correction 0.244886 Eh
Thermal correction to Energy 0.263221 Eh
Thermal correction to Enthalpy 0.264166 Eh
Thermal correction to Gibbs Free Energy 0.197708 Eh
Sum of electronic and zero-point Energies -1037.151299 Eh
Sum of electronic and thermal Energies -1037.132963 Eh
Sum of electronic and thermal Enthalpies -1037.132019 Eh
Sum of electronic and thermal Free Energies -1037.198477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1860 1.4206 -0.0064 3.4884

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0510 -130.7958 -108.2853 1.0937 0.2828 5.1717

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