GENERAL INFO

Title: 000239171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144934
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: -797.099929946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3491 1.1511 -0.0018 9.4197

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9517 -99.2682 -101.6830 -1.0508 0.0317 -0.0133

JOB |

Energies

Energy Value Units
SCF Done: -797.099924858 Eh
Zero-point correction 0.263146 Eh
Thermal correction to Energy 0.280634 Eh
Thermal correction to Enthalpy 0.281579 Eh
Thermal correction to Gibbs Free Energy 0.217215 Eh
Sum of electronic and zero-point Energies -796.836779 Eh
Sum of electronic and thermal Energies -796.819290 Eh
Sum of electronic and thermal Enthalpies -796.818346 Eh
Sum of electronic and thermal Free Energies -796.882710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3383 1.2363 0.0000 9.4198

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9733 -99.2159 -101.6831 0.7415 0.0021 -0.0017

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