GENERAL INFO

Title: 000201792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121587
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: -663.481657368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7768 -0.6639 -0.1871 4.8263

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8632 -84.6646 -86.7473 1.3513 -1.3256 0.1343

JOB |

Energies

Energy Value Units
SCF Done: -663.481652565 Eh
Zero-point correction 0.196585 Eh
Thermal correction to Energy 0.209318 Eh
Thermal correction to Enthalpy 0.210262 Eh
Thermal correction to Gibbs Free Energy 0.157005 Eh
Sum of electronic and zero-point Energies -663.285068 Eh
Sum of electronic and thermal Energies -663.272335 Eh
Sum of electronic and thermal Enthalpies -663.271391 Eh
Sum of electronic and thermal Free Energies -663.324648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7860 -0.6215 -0.0051 4.8262

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3037 -84.6240 -86.8042 -1.7789 0.0415 0.0024

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