GENERAL INFO

Title: 000284646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16N4O2
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: -644.955878999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0378 3.1958 -0.1969 3.2021

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6980 -74.9499 -84.5709 -0.6422 -9.1752 -0.5166

JOB |

Energies

Energy Value Units
SCF Done: -644.955848093 Eh
Zero-point correction 0.243877 Eh
Thermal correction to Energy 0.260287 Eh
Thermal correction to Enthalpy 0.261231 Eh
Thermal correction to Gibbs Free Energy 0.196307 Eh
Sum of electronic and zero-point Energies -644.711971 Eh
Sum of electronic and thermal Energies -644.695561 Eh
Sum of electronic and thermal Enthalpies -644.694617 Eh
Sum of electronic and thermal Free Energies -644.759541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0405 3.1253 -0.6963 3.2022

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1613 -76.5106 -83.7492 -1.9422 -9.0788 -1.7159

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