GENERAL INFO

Title: 000246410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N4O3
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: -909.240048026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5697 -1.0104 -0.4980 1.9321

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2044 -113.3032 -119.9535 -2.4983 9.7705 -7.9239

JOB |

Energies

Energy Value Units
SCF Done: -909.240026669 Eh
Zero-point correction 0.255122 Eh
Thermal correction to Energy 0.273153 Eh
Thermal correction to Enthalpy 0.274098 Eh
Thermal correction to Gibbs Free Energy 0.208819 Eh
Sum of electronic and zero-point Energies -908.984905 Eh
Sum of electronic and thermal Energies -908.966873 Eh
Sum of electronic and thermal Enthalpies -908.965929 Eh
Sum of electronic and thermal Free Energies -909.031208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4507 1.2242 -0.3595 1.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0543 -114.2756 -119.3822 4.6986 -8.4559 7.1193

Report data Creative Commons License
This HTML file Creative Commons License