GENERAL INFO

Title: 000257727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20N4O2
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: -723.526796473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0195 0.0548 7.3187 7.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6316 -90.4320 -87.6708 19.4860 -0.1071 0.0168

JOB |

Energies

Energy Value Units
SCF Done: -723.526816427 Eh
Zero-point correction 0.299733 Eh
Thermal correction to Energy 0.318036 Eh
Thermal correction to Enthalpy 0.318980 Eh
Thermal correction to Gibbs Free Energy 0.249310 Eh
Sum of electronic and zero-point Energies -723.227084 Eh
Sum of electronic and thermal Energies -723.208780 Eh
Sum of electronic and thermal Enthalpies -723.207836 Eh
Sum of electronic and thermal Free Energies -723.277506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0176 0.0491 -7.3188 7.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0011 -91.0628 -88.4656 -19.7206 -0.0892 -0.0152

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