GENERAL INFO

Title: 000147148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 3 O 4
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: -851.563567877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0133 5.5974 0.7253 9.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6473 -102.1269 -96.6934 -7.8973 -0.2802 -2.7868

JOB |

Energies

Energy Value Units
SCF Done: -851.563625583 Eh
Zero-point correction 0.204939 Eh
Thermal correction to Energy 0.220823 Eh
Thermal correction to Enthalpy 0.221767 Eh
Thermal correction to Gibbs Free Energy 0.160805 Eh
Sum of electronic and zero-point Energies -851.358686 Eh
Sum of electronic and thermal Energies -851.342802 Eh
Sum of electronic and thermal Enthalpies -851.341858 Eh
Sum of electronic and thermal Free Energies -851.402820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0334 -5.5837 0.6273 9.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4893 -103.4187 -96.4300 6.8929 -3.7978 1.1797

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