GENERAL INFO

Title: 000249067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N5
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: -815.160937798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9280 -3.0341 -0.4597 3.2060

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2190 -84.2140 -115.3504 -10.1782 -7.2294 1.2179

JOB |

Energies

Energy Value Units
SCF Done: -815.160911919 Eh
Zero-point correction 0.269965 Eh
Thermal correction to Energy 0.287622 Eh
Thermal correction to Enthalpy 0.288566 Eh
Thermal correction to Gibbs Free Energy 0.223875 Eh
Sum of electronic and zero-point Energies -814.890947 Eh
Sum of electronic and thermal Energies -814.873290 Eh
Sum of electronic and thermal Enthalpies -814.872346 Eh
Sum of electronic and thermal Free Energies -814.937036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7294 -3.1064 -0.3108 3.2059

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3309 -85.9284 -116.0291 -9.5373 -3.2596 -1.8527

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