GENERAL INFO

Title: 000256325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N4O2
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: -758.002280694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0035 6.3462 0.0035 6.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1176 -72.3387 -99.1603 -0.0004 13.8735 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -758.002286776 Eh
Zero-point correction 0.239254 Eh
Thermal correction to Energy 0.256171 Eh
Thermal correction to Enthalpy 0.257116 Eh
Thermal correction to Gibbs Free Energy 0.192237 Eh
Sum of electronic and zero-point Energies -757.763033 Eh
Sum of electronic and thermal Energies -757.746115 Eh
Sum of electronic and thermal Enthalpies -757.745171 Eh
Sum of electronic and thermal Free Energies -757.810050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0036 -6.3462 -0.0063 6.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7862 -74.5070 -98.4920 0.0051 -13.8343 0.0064

Report data Creative Commons License
This HTML file Creative Commons License