GENERAL INFO

Title: 000271750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171782
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: -662.216754334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3487 4.4738 0.9138 4.7612

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8361 -82.1026 -82.1169 -5.6777 -1.7911 -0.8006

JOB |

Energies

Energy Value Units
SCF Done: -662.216740956 Eh
Zero-point correction 0.171026 Eh
Thermal correction to Energy 0.184203 Eh
Thermal correction to Enthalpy 0.185147 Eh
Thermal correction to Gibbs Free Energy 0.130212 Eh
Sum of electronic and zero-point Energies -662.045715 Eh
Sum of electronic and thermal Energies -662.032538 Eh
Sum of electronic and thermal Enthalpies -662.031593 Eh
Sum of electronic and thermal Free Energies -662.086529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5932 -4.7231 0.0932 4.7611

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3154 -85.9883 -81.8135 5.5158 0.0891 -0.0076

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