GENERAL INFO

Title: 000245507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152393
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: -628.466765611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9302 -0.7419 -0.3832 2.1031

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1846 -83.1246 -92.0614 -0.0152 -6.4165 -1.7421

JOB |

Energies

Energy Value Units
SCF Done: -628.466717396 Eh
Zero-point correction 0.225152 Eh
Thermal correction to Energy 0.238419 Eh
Thermal correction to Enthalpy 0.239363 Eh
Thermal correction to Gibbs Free Energy 0.185048 Eh
Sum of electronic and zero-point Energies -628.241565 Eh
Sum of electronic and thermal Energies -628.228299 Eh
Sum of electronic and thermal Enthalpies -628.227355 Eh
Sum of electronic and thermal Free Energies -628.281670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8684 0.9639 0.0579 2.1032

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8323 -89.3889 -87.1400 -3.2909 3.7650 5.1632

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