GENERAL INFO

Title: 000273260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N3O3
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: -700.537963160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1603 -6.4446 3.1347 8.8311

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1789 -81.0241 -83.9468 -6.3417 -3.3921 2.4405

JOB |

Energies

Energy Value Units
SCF Done: -700.537964948 Eh
Zero-point correction 0.193149 Eh
Thermal correction to Energy 0.206989 Eh
Thermal correction to Enthalpy 0.207933 Eh
Thermal correction to Gibbs Free Energy 0.150472 Eh
Sum of electronic and zero-point Energies -700.344816 Eh
Sum of electronic and thermal Energies -700.330976 Eh
Sum of electronic and thermal Enthalpies -700.330032 Eh
Sum of electronic and thermal Free Energies -700.387493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9405 6.2547 1.8926 8.8313

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1958 -81.4900 -82.7647 -5.4273 3.5662 -4.3651

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