GENERAL INFO

Title: 000063561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 4 O 1
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: -760.107798514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4869 -0.3995 -0.3836 0.7374

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0328 -96.5841 -102.4136 6.7312 -3.9189 -7.7149

JOB |

Energies

Energy Value Units
SCF Done: -760.107756050 Eh
Zero-point correction 0.269369 Eh
Thermal correction to Energy 0.285405 Eh
Thermal correction to Enthalpy 0.286349 Eh
Thermal correction to Gibbs Free Energy 0.224857 Eh
Sum of electronic and zero-point Energies -759.838387 Eh
Sum of electronic and thermal Energies -759.822351 Eh
Sum of electronic and thermal Enthalpies -759.821407 Eh
Sum of electronic and thermal Free Energies -759.882899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4677 0.1510 -0.5508 0.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6845 -93.5013 -107.2871 7.7002 0.1212 2.2542

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