GENERAL INFO

Title: 000265983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N5O
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: -890.329094393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1260 -0.6728 -0.9553 1.1752

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1940 -118.3578 -115.2349 -1.1269 4.0689 4.6866

JOB |

Energies

Energy Value Units
SCF Done: -890.329110294 Eh
Zero-point correction 0.277073 Eh
Thermal correction to Energy 0.294062 Eh
Thermal correction to Enthalpy 0.295006 Eh
Thermal correction to Gibbs Free Energy 0.230734 Eh
Sum of electronic and zero-point Energies -890.052038 Eh
Sum of electronic and thermal Energies -890.035049 Eh
Sum of electronic and thermal Enthalpies -890.034104 Eh
Sum of electronic and thermal Free Energies -890.098376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1955 -0.7452 -0.8879 1.1755

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9954 -117.5455 -116.2480 -1.4475 3.8945 4.6866

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