GENERAL INFO

Title: 000279037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N5
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: -816.345939377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7056 0.0267 0.0262 0.7066

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3617 -106.4709 -115.9610 0.7680 0.8985 0.1294

JOB |

Energies

Energy Value Units
SCF Done: -816.345919202 Eh
Zero-point correction 0.288678 Eh
Thermal correction to Energy 0.307316 Eh
Thermal correction to Enthalpy 0.308260 Eh
Thermal correction to Gibbs Free Energy 0.241262 Eh
Sum of electronic and zero-point Energies -816.057241 Eh
Sum of electronic and thermal Energies -816.038604 Eh
Sum of electronic and thermal Enthalpies -816.037659 Eh
Sum of electronic and thermal Free Energies -816.104657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7039 -0.0620 -0.0064 0.7067

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5306 -106.3426 -115.9896 -1.7678 -0.0721 -0.0175

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