GENERAL INFO

Title: 000296484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N3O2
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: -662.233534829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5676 3.9595 -0.0001 4.2585

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8063 -75.3149 -84.5687 8.8096 0.0013 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -662.233541869 Eh
Zero-point correction 0.173926 Eh
Thermal correction to Energy 0.186099 Eh
Thermal correction to Enthalpy 0.187043 Eh
Thermal correction to Gibbs Free Energy 0.134323 Eh
Sum of electronic and zero-point Energies -662.059616 Eh
Sum of electronic and thermal Energies -662.047443 Eh
Sum of electronic and thermal Enthalpies -662.046499 Eh
Sum of electronic and thermal Free Energies -662.099219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5142 3.9803 0.0001 4.2586

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0473 -75.4412 -84.5687 -9.3111 0.0012 0.0005

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