GENERAL INFO

Title: 000115152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 3 O 3
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: -737.385492863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5158 3.8760 0.0001 3.9101

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8597 -81.4615 -89.8168 16.7493 0.0003 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -737.385493554 Eh
Zero-point correction 0.176612 Eh
Thermal correction to Energy 0.189341 Eh
Thermal correction to Enthalpy 0.190286 Eh
Thermal correction to Gibbs Free Energy 0.137117 Eh
Sum of electronic and zero-point Energies -737.208881 Eh
Sum of electronic and thermal Energies -737.196152 Eh
Sum of electronic and thermal Enthalpies -737.195208 Eh
Sum of electronic and thermal Free Energies -737.248376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5108 -3.8766 0.0001 3.9101

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0248 -81.4741 -89.8168 16.3070 -0.0004 0.0001

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