GENERAL INFO

Title: 000265605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N4O2
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: -797.261014938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7871 0.6566 0.1156 4.8333

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4939 -104.3597 -100.1653 2.5923 0.2515 -0.6265

JOB |

Energies

Energy Value Units
SCF Done: -797.260970771 Eh
Zero-point correction 0.266772 Eh
Thermal correction to Energy 0.283583 Eh
Thermal correction to Enthalpy 0.284527 Eh
Thermal correction to Gibbs Free Energy 0.223311 Eh
Sum of electronic and zero-point Energies -796.994199 Eh
Sum of electronic and thermal Energies -796.977388 Eh
Sum of electronic and thermal Enthalpies -796.976443 Eh
Sum of electronic and thermal Free Energies -797.037660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7772 0.7350 -0.0015 4.8334

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1937 -104.4005 -100.0714 2.5463 0.0018 -0.0104

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