GENERAL INFO

Title: 000255592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N4O
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: -722.053451775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4903 2.9156 7.2335 10.1464

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7720 -101.5958 -113.9196 -10.3459 -28.7331 -11.5284

JOB |

Energies

Energy Value Units
SCF Done: -722.053466342 Eh
Zero-point correction 0.264231 Eh
Thermal correction to Energy 0.279320 Eh
Thermal correction to Enthalpy 0.280265 Eh
Thermal correction to Gibbs Free Energy 0.221096 Eh
Sum of electronic and zero-point Energies -721.789235 Eh
Sum of electronic and thermal Energies -721.774146 Eh
Sum of electronic and thermal Enthalpies -721.773202 Eh
Sum of electronic and thermal Free Energies -721.832370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1458 6.0290 -0.4915 10.1462

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3007 -98.4401 -95.8077 -29.2383 -0.1005 1.5395

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