GENERAL INFO

Title: 000227493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143147
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: -757.934642239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3178 -1.2769 0.0000 3.5550

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0098 -91.1351 -93.9225 8.5450 0.0037 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -757.934638661 Eh
Zero-point correction 0.237901 Eh
Thermal correction to Energy 0.253944 Eh
Thermal correction to Enthalpy 0.254888 Eh
Thermal correction to Gibbs Free Energy 0.193740 Eh
Sum of electronic and zero-point Energies -757.696738 Eh
Sum of electronic and thermal Energies -757.680695 Eh
Sum of electronic and thermal Enthalpies -757.679751 Eh
Sum of electronic and thermal Free Energies -757.740899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3292 1.2468 -0.0002 3.5550

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7913 -91.3064 -93.9223 -8.2717 0.0029 0.0032

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