GENERAL INFO

Title: 000268770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N5O
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: -851.080477866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3463 -1.9958 -3.7015 10.2488

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9106 -110.5874 -110.5095 17.7073 26.5003 5.0408

JOB |

Energies

Energy Value Units
SCF Done: -851.080488761 Eh
Zero-point correction 0.248153 Eh
Thermal correction to Energy 0.264488 Eh
Thermal correction to Enthalpy 0.265432 Eh
Thermal correction to Gibbs Free Energy 0.203241 Eh
Sum of electronic and zero-point Energies -850.832336 Eh
Sum of electronic and thermal Energies -850.816001 Eh
Sum of electronic and thermal Enthalpies -850.815056 Eh
Sum of electronic and thermal Free Energies -850.877247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4349 -4.0036 0.0012 10.2492

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5325 -104.1131 -115.1930 31.9231 0.0893 -0.0343

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