GENERAL INFO

Title: 000095139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 3 O 2
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: -663.438901370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 6.7788 -0.0028 6.7788

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4727 -86.5624 -84.0267 0.0000 -0.0616 0.0048

JOB |

Energies

Energy Value Units
SCF Done: -663.438901372 Eh
Zero-point correction 0.191810 Eh
Thermal correction to Energy 0.202823 Eh
Thermal correction to Enthalpy 0.203768 Eh
Thermal correction to Gibbs Free Energy 0.154176 Eh
Sum of electronic and zero-point Energies -663.247091 Eh
Sum of electronic and thermal Energies -663.236078 Eh
Sum of electronic and thermal Enthalpies -663.235134 Eh
Sum of electronic and thermal Free Energies -663.284725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 6.7788 0.0027 6.7788

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4727 -85.4031 -84.0267 0.0000 -0.0694 -0.0057

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