GENERAL INFO

Title: 000037127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 3 O 6
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: -962.677907390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5516 -1.9175 -0.0011 6.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8564 -119.4072 -100.9065 4.6683 -0.0029 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -962.677909107 Eh
Zero-point correction 0.187150 Eh
Thermal correction to Energy 0.203799 Eh
Thermal correction to Enthalpy 0.204743 Eh
Thermal correction to Gibbs Free Energy 0.140847 Eh
Sum of electronic and zero-point Energies -962.490759 Eh
Sum of electronic and thermal Energies -962.474110 Eh
Sum of electronic and thermal Enthalpies -962.473166 Eh
Sum of electronic and thermal Free Energies -962.537062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5678 -1.8612 0.0011 6.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3353 -119.4653 -100.9067 -4.3849 -0.0031 -0.0014

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