GENERAL INFO

Title: 000250753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155566
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: -797.236269703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0852 -0.9774 -1.5876 8.2974

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1535 -111.8400 -100.4880 16.8460 -0.0209 -5.2927

JOB |

Energies

Energy Value Units
SCF Done: -797.236241241 Eh
Zero-point correction 0.267859 Eh
Thermal correction to Energy 0.284747 Eh
Thermal correction to Enthalpy 0.285691 Eh
Thermal correction to Gibbs Free Energy 0.222773 Eh
Sum of electronic and zero-point Energies -796.968382 Eh
Sum of electronic and thermal Energies -796.951495 Eh
Sum of electronic and thermal Enthalpies -796.950550 Eh
Sum of electronic and thermal Free Energies -797.013468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0419 -1.2692 1.6013 8.2974

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0068 -113.2253 -100.5749 -16.8350 0.0410 5.5189

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