GENERAL INFO

Title: 000245284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N4O3
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: -908.052282103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0633 5.0151 -1.4390 5.3248

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6150 -105.2706 -126.5445 21.7740 6.0406 6.9140

JOB |

Energies

Energy Value Units
SCF Done: -908.052284949 Eh
Zero-point correction 0.231561 Eh
Thermal correction to Energy 0.248372 Eh
Thermal correction to Enthalpy 0.249317 Eh
Thermal correction to Gibbs Free Energy 0.185810 Eh
Sum of electronic and zero-point Energies -907.820724 Eh
Sum of electronic and thermal Energies -907.803913 Eh
Sum of electronic and thermal Enthalpies -907.802968 Eh
Sum of electronic and thermal Free Energies -907.866475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0779 -5.0234 -1.3988 5.3247

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3753 -106.1264 -126.4945 21.2719 -5.8379 -6.9096

Report data Creative Commons License
This HTML file Creative Commons License