GENERAL INFO

Title: 000256300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N3O
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: -703.663277844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4400 -3.9983 -0.0011 4.2497

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4401 -95.8153 -89.4447 19.7978 0.0030 0.0219

JOB |

Energies

Energy Value Units
SCF Done: -703.663271537 Eh
Zero-point correction 0.229655 Eh
Thermal correction to Energy 0.243718 Eh
Thermal correction to Enthalpy 0.244662 Eh
Thermal correction to Gibbs Free Energy 0.188946 Eh
Sum of electronic and zero-point Energies -703.433617 Eh
Sum of electronic and thermal Energies -703.419554 Eh
Sum of electronic and thermal Enthalpies -703.418610 Eh
Sum of electronic and thermal Free Energies -703.474325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4907 -3.9797 -0.0007 4.2497

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2893 -96.2884 -89.4448 -19.0710 -0.0055 -0.0252

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