GENERAL INFO

Title: 000249883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152990
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: -553.562794496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2682 0.9644 0.6713 3.4731

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5772 -75.4875 -73.3116 -2.3873 -2.1389 5.4147

JOB |

Energies

Energy Value Units
SCF Done: -553.562791321 Eh
Zero-point correction 0.238000 Eh
Thermal correction to Energy 0.250360 Eh
Thermal correction to Enthalpy 0.251305 Eh
Thermal correction to Gibbs Free Energy 0.199335 Eh
Sum of electronic and zero-point Energies -553.324791 Eh
Sum of electronic and thermal Energies -553.312431 Eh
Sum of electronic and thermal Enthalpies -553.311487 Eh
Sum of electronic and thermal Free Energies -553.363457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2559 1.0568 0.5882 3.4733

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4082 -69.9387 -78.9129 2.3446 1.3130 3.2187

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