GENERAL INFO

Title: 000242897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N4O3
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: -948.428826495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2337 -1.3062 -1.1577 3.6747

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2636 -113.5931 -115.7175 -23.4988 -4.3483 3.8736

JOB |

Energies

Energy Value Units
SCF Done: -948.428808146 Eh
Zero-point correction 0.281457 Eh
Thermal correction to Energy 0.301016 Eh
Thermal correction to Enthalpy 0.301960 Eh
Thermal correction to Gibbs Free Energy 0.232246 Eh
Sum of electronic and zero-point Energies -948.147351 Eh
Sum of electronic and thermal Energies -948.127792 Eh
Sum of electronic and thermal Enthalpies -948.126848 Eh
Sum of electronic and thermal Free Energies -948.196563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0147 1.6997 1.2367 3.6751

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7515 -119.5961 -115.9847 23.9015 4.5124 2.5950

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