GENERAL INFO

Title: 000256194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N3O
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: -588.240774639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4002 -2.7477 0.3023 3.6609

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9891 -84.6381 -75.3076 3.8531 -0.5015 -3.0045

JOB |

Energies

Energy Value Units
SCF Done: -588.240768015 Eh
Zero-point correction 0.189327 Eh
Thermal correction to Energy 0.201400 Eh
Thermal correction to Enthalpy 0.202344 Eh
Thermal correction to Gibbs Free Energy 0.151085 Eh
Sum of electronic and zero-point Energies -588.051441 Eh
Sum of electronic and thermal Energies -588.039368 Eh
Sum of electronic and thermal Enthalpies -588.038424 Eh
Sum of electronic and thermal Free Energies -588.089683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2309 2.8880 -0.2921 3.6610

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5027 -85.7537 -75.4954 -3.1408 0.4032 -3.0034

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