GENERAL INFO

Title: 000245288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N6O
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: -868.304311431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5224 3.7037 1.1531 3.9141

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4434 -104.4626 -114.9449 12.4244 4.2968 3.4988

JOB |

Energies

Energy Value Units
SCF Done: -868.304353820 Eh
Zero-point correction 0.256834 Eh
Thermal correction to Energy 0.274448 Eh
Thermal correction to Enthalpy 0.275392 Eh
Thermal correction to Gibbs Free Energy 0.208530 Eh
Sum of electronic and zero-point Energies -868.047519 Eh
Sum of electronic and thermal Energies -868.029906 Eh
Sum of electronic and thermal Enthalpies -868.028962 Eh
Sum of electronic and thermal Free Energies -868.095824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7014 3.8509 0.0272 3.9144

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6446 -102.1791 -116.0111 -13.5891 0.0249 -0.0148

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