GENERAL INFO

Title: 000289064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183667
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: -662.267138513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6443 0.5124 1.7674 3.2216

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0452 -84.7819 -78.1408 8.4115 2.0421 3.7241

JOB |

Energies

Energy Value Units
SCF Done: -662.267109865 Eh
Zero-point correction 0.173704 Eh
Thermal correction to Energy 0.185851 Eh
Thermal correction to Enthalpy 0.186795 Eh
Thermal correction to Gibbs Free Energy 0.134943 Eh
Sum of electronic and zero-point Energies -662.093406 Eh
Sum of electronic and thermal Energies -662.081259 Eh
Sum of electronic and thermal Enthalpies -662.080314 Eh
Sum of electronic and thermal Free Energies -662.132167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6481 0.6492 1.7162 3.2217

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2409 -83.6127 -79.1187 8.6135 1.1324 4.3086

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