GENERAL INFO

Title: 000265598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166492
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: -797.266577830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7251 0.1435 -0.3004 4.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7394 -106.5277 -100.1378 2.4722 -0.1375 -0.5186

JOB |

Energies

Energy Value Units
SCF Done: -797.266563378 Eh
Zero-point correction 0.267481 Eh
Thermal correction to Energy 0.284897 Eh
Thermal correction to Enthalpy 0.285842 Eh
Thermal correction to Gibbs Free Energy 0.221494 Eh
Sum of electronic and zero-point Energies -796.999082 Eh
Sum of electronic and thermal Energies -796.981666 Eh
Sum of electronic and thermal Enthalpies -796.980722 Eh
Sum of electronic and thermal Free Energies -797.045069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7256 -0.1187 -0.3040 4.7369

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3756 -106.5711 -100.0879 2.4785 0.3611 0.0902

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