GENERAL INFO

Title: 000209292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -850.455930804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1849 -1.1912 -0.8102 1.4525

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0848 -112.5466 -104.0756 22.7039 23.7314 -11.3071

JOB |

Energies

Energy Value Units
SCF Done: -850.455910302 Eh
Zero-point correction 0.185700 Eh
Thermal correction to Energy 0.200358 Eh
Thermal correction to Enthalpy 0.201302 Eh
Thermal correction to Gibbs Free Energy 0.140565 Eh
Sum of electronic and zero-point Energies -850.270210 Eh
Sum of electronic and thermal Energies -850.255553 Eh
Sum of electronic and thermal Enthalpies -850.254608 Eh
Sum of electronic and thermal Free Energies -850.315346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5365 -1.3208 0.2780 1.4524

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8672 -102.5171 -96.7855 37.1786 -1.2989 -0.0141

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