GENERAL INFO

Title: 000029707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 4 O 2
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: -797.229181276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0802 -6.2023 -1.4643 6.4637

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7322 -92.7203 -94.6969 0.6165 4.4450 0.1531

JOB |

Energies

Energy Value Units
SCF Done: -797.229181101 Eh
Zero-point correction 0.267532 Eh
Thermal correction to Energy 0.285318 Eh
Thermal correction to Enthalpy 0.286262 Eh
Thermal correction to Gibbs Free Energy 0.219273 Eh
Sum of electronic and zero-point Energies -796.961649 Eh
Sum of electronic and thermal Energies -796.943863 Eh
Sum of electronic and thermal Enthalpies -796.942919 Eh
Sum of electronic and thermal Free Energies -797.009908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1011 -6.2912 0.9939 6.4637

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1440 -93.3060 -95.1014 -1.7693 2.9574 0.2825

Report data Creative Commons License
This HTML file Creative Commons License