GENERAL INFO

Title: 000260585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159388
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: -722.019401814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5259 -4.0244 1.1783 4.2262

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9242 -91.7410 -96.0402 -7.6119 3.3145 -3.3395

JOB |

Energies

Energy Value Units
SCF Done: -722.019462446 Eh
Zero-point correction 0.259692 Eh
Thermal correction to Energy 0.275702 Eh
Thermal correction to Enthalpy 0.276647 Eh
Thermal correction to Gibbs Free Energy 0.216250 Eh
Sum of electronic and zero-point Energies -721.759771 Eh
Sum of electronic and thermal Energies -721.743760 Eh
Sum of electronic and thermal Enthalpies -721.742816 Eh
Sum of electronic and thermal Free Energies -721.803213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8742 4.1348 0.0186 4.2262

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0075 -88.3619 -97.5968 -8.0540 0.2183 0.1085

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