GENERAL INFO

Title: 000033754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 3 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -588.611420722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8046 -0.1065 -0.5052 1.8770

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1807 -50.1309 -75.0409 3.0745 2.4480 2.4493

JOB |

Energies

Energy Value Units
SCF Done: -588.611417358 Eh
Zero-point correction 0.204583 Eh
Thermal correction to Energy 0.216871 Eh
Thermal correction to Enthalpy 0.217815 Eh
Thermal correction to Gibbs Free Energy 0.165373 Eh
Sum of electronic and zero-point Energies -588.406834 Eh
Sum of electronic and thermal Energies -588.394547 Eh
Sum of electronic and thermal Enthalpies -588.393602 Eh
Sum of electronic and thermal Free Energies -588.446044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9401 -0.3869 0.4718 1.1208

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4064 -50.0920 -75.3263 -2.7276 1.6719 0.4397

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