GENERAL INFO

Title: 000263549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167635
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: -737.341872978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9538 -5.1181 0.3658 6.4778

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0610 -88.4128 -87.8727 -5.1149 0.9317 1.0038

JOB |

Energies

Energy Value Units
SCF Done: -737.341877461 Eh
Zero-point correction 0.174752 Eh
Thermal correction to Energy 0.188596 Eh
Thermal correction to Enthalpy 0.189540 Eh
Thermal correction to Gibbs Free Energy 0.131076 Eh
Sum of electronic and zero-point Energies -737.167125 Eh
Sum of electronic and thermal Energies -737.153281 Eh
Sum of electronic and thermal Enthalpies -737.152337 Eh
Sum of electronic and thermal Free Energies -737.210802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9647 -5.1227 0.0190 6.4777

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8963 -87.4728 -87.7305 4.0049 -0.1909 -0.0774

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