GENERAL INFO

Title: 000245282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N4O
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: -719.708395012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9416 -7.1494 -2.0964 8.4288

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8277 -93.6760 -100.6356 18.4592 2.9390 -0.1453

JOB |

Energies

Energy Value Units
SCF Done: -719.708437041 Eh
Zero-point correction 0.218888 Eh
Thermal correction to Energy 0.232753 Eh
Thermal correction to Enthalpy 0.233697 Eh
Thermal correction to Gibbs Free Energy 0.178012 Eh
Sum of electronic and zero-point Energies -719.489549 Eh
Sum of electronic and thermal Energies -719.475685 Eh
Sum of electronic and thermal Enthalpies -719.474740 Eh
Sum of electronic and thermal Free Energies -719.530425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0392 -7.3977 0.0240 8.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7110 -93.8410 -100.0609 -17.8128 0.0938 -0.0013

Report data Creative Commons License
This HTML file Creative Commons License