GENERAL INFO

Title: 000051100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 5 O 1
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: -852.207429143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9967 -4.9607 3.5120 6.1592

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9485 -118.0202 -115.7977 0.0062 11.5379 1.7827

JOB |

Energies

Energy Value Units
SCF Done: -852.207441342 Eh
Zero-point correction 0.266708 Eh
Thermal correction to Energy 0.284659 Eh
Thermal correction to Enthalpy 0.285603 Eh
Thermal correction to Gibbs Free Energy 0.217740 Eh
Sum of electronic and zero-point Energies -851.940733 Eh
Sum of electronic and thermal Energies -851.922783 Eh
Sum of electronic and thermal Enthalpies -851.921839 Eh
Sum of electronic and thermal Free Energies -851.989702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0057 -5.0672 -3.3538 6.1592

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9155 -118.8899 -115.8798 -0.5087 11.3705 -2.3838

Report data Creative Commons License
This HTML file Creative Commons License