GENERAL INFO

Title: 000290926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N3
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: -553.528223019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2385 0.8342 -0.7882 1.1722

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8187 -66.3669 -83.9012 5.6218 1.9195 0.2789

JOB |

Energies

Energy Value Units
SCF Done: -553.528212270 Eh
Zero-point correction 0.234561 Eh
Thermal correction to Energy 0.248393 Eh
Thermal correction to Enthalpy 0.249337 Eh
Thermal correction to Gibbs Free Energy 0.194435 Eh
Sum of electronic and zero-point Energies -553.293651 Eh
Sum of electronic and thermal Energies -553.279819 Eh
Sum of electronic and thermal Enthalpies -553.278875 Eh
Sum of electronic and thermal Free Energies -553.333777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2305 0.8520 0.7715 1.1723

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8011 -66.5155 -83.8411 -5.6642 1.9635 -0.6247

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