GENERAL INFO

Title: 000225090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N3O3
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: -738.608998863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0440 -7.7064 -0.2345 7.7100

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2587 -94.0547 -82.5990 -23.4442 5.8006 2.9868

JOB |

Energies

Energy Value Units
SCF Done: -738.608994132 Eh
Zero-point correction 0.201080 Eh
Thermal correction to Energy 0.214611 Eh
Thermal correction to Enthalpy 0.215555 Eh
Thermal correction to Gibbs Free Energy 0.160380 Eh
Sum of electronic and zero-point Energies -738.407914 Eh
Sum of electronic and thermal Energies -738.394383 Eh
Sum of electronic and thermal Enthalpies -738.393439 Eh
Sum of electronic and thermal Free Energies -738.448614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1075 -7.7092 0.0660 7.7102

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6890 -95.5610 -82.8958 23.7956 6.1509 -3.6960

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