GENERAL INFO

Title: 000294103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N3O3
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: -775.338137759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6141 -5.7627 0.6076 6.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4842 -86.7663 -90.9999 4.6397 -0.0306 -1.3461

JOB |

Energies

Energy Value Units
SCF Done: -775.338156526 Eh
Zero-point correction 0.182868 Eh
Thermal correction to Energy 0.196111 Eh
Thermal correction to Enthalpy 0.197055 Eh
Thermal correction to Gibbs Free Energy 0.141573 Eh
Sum of electronic and zero-point Energies -775.155288 Eh
Sum of electronic and thermal Energies -775.142045 Eh
Sum of electronic and thermal Enthalpies -775.141101 Eh
Sum of electronic and thermal Free Energies -775.196583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6659 5.7799 0.0250 6.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5450 -85.9977 -91.2821 4.2643 -1.6715 1.0483

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