GENERAL INFO

Title: 000293296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N3O3
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: -737.450908728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8494 1.2158 -0.8755 4.1307

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2188 -87.7208 -90.1739 11.9805 0.4303 2.8072

JOB |

Energies

Energy Value Units
SCF Done: -737.450917202 Eh
Zero-point correction 0.178577 Eh
Thermal correction to Energy 0.191910 Eh
Thermal correction to Enthalpy 0.192854 Eh
Thermal correction to Gibbs Free Energy 0.137790 Eh
Sum of electronic and zero-point Energies -737.272340 Eh
Sum of electronic and thermal Energies -737.259007 Eh
Sum of electronic and thermal Enthalpies -737.258063 Eh
Sum of electronic and thermal Free Energies -737.313127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8251 -1.2498 0.9322 4.1307

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8517 -87.4512 -90.1663 -11.0922 -1.5123 3.4644

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