GENERAL INFO

Title: 000267653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N6O3
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: -1133.97316919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1290 -8.2679 5.5109 14.1889

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2039 -132.9616 -148.3655 -4.5589 -37.3440 9.1841

JOB |

Energies

Energy Value Units
SCF Done: -1133.97318105 Eh
Zero-point correction 0.306050 Eh
Thermal correction to Energy 0.327910 Eh
Thermal correction to Enthalpy 0.328854 Eh
Thermal correction to Gibbs Free Energy 0.252764 Eh
Sum of electronic and zero-point Energies -1133.667131 Eh
Sum of electronic and thermal Energies -1133.645271 Eh
Sum of electronic and thermal Enthalpies -1133.644327 Eh
Sum of electronic and thermal Free Energies -1133.720417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6566 4.8491 -10.1422 14.1885

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0380 -128.5435 -138.2191 20.9828 36.8389 5.0287

Report data Creative Commons License
This HTML file Creative Commons License