GENERAL INFO

Title: 000295518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N4O3
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: -755.831978174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2308 1.2547 4.0253 5.9730

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9813 -92.5614 -90.1118 6.8545 13.6712 9.4623

JOB |

Energies

Energy Value Units
SCF Done: -755.831971977 Eh
Zero-point correction 0.210788 Eh
Thermal correction to Energy 0.225570 Eh
Thermal correction to Enthalpy 0.226515 Eh
Thermal correction to Gibbs Free Energy 0.168518 Eh
Sum of electronic and zero-point Energies -755.621184 Eh
Sum of electronic and thermal Energies -755.606401 Eh
Sum of electronic and thermal Enthalpies -755.605457 Eh
Sum of electronic and thermal Free Energies -755.663454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0408 -2.7785 3.4092 5.9725

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1769 -84.6357 -96.2059 11.6234 -10.0388 -9.4526

Report data Creative Commons License
This HTML file Creative Commons License