GENERAL INFO

Title: 000281032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N3
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: -628.458736865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3585 5.0574 -0.4443 5.0895

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1220 -93.3138 -89.4578 5.4230 0.5569 4.0149

JOB |

Energies

Energy Value Units
SCF Done: -628.458756073 Eh
Zero-point correction 0.228183 Eh
Thermal correction to Energy 0.239988 Eh
Thermal correction to Enthalpy 0.240933 Eh
Thermal correction to Gibbs Free Energy 0.189725 Eh
Sum of electronic and zero-point Energies -628.230573 Eh
Sum of electronic and thermal Energies -628.218768 Eh
Sum of electronic and thermal Enthalpies -628.217823 Eh
Sum of electronic and thermal Free Energies -628.269032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2196 -5.0425 0.6537 5.0895

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8164 -93.9544 -89.8116 -4.5018 -0.5898 4.3092

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