GENERAL INFO

Title: 000223738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131580
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: -815.153112375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0542 0.4323 -0.1363 3.0876

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2922 -113.0990 -106.6691 0.8728 3.0755 2.5737

JOB |

Energies

Energy Value Units
SCF Done: -815.153075921 Eh
Zero-point correction 0.270812 Eh
Thermal correction to Energy 0.287391 Eh
Thermal correction to Enthalpy 0.288335 Eh
Thermal correction to Gibbs Free Energy 0.225454 Eh
Sum of electronic and zero-point Energies -814.882264 Eh
Sum of electronic and thermal Energies -814.865685 Eh
Sum of electronic and thermal Enthalpies -814.864740 Eh
Sum of electronic and thermal Free Energies -814.927621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0311 -0.5868 0.0216 3.0874

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0465 -113.0594 -107.0843 0.4138 -2.8772 -2.4945

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