GENERAL INFO

Title: 000293596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16N4O2
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: -683.009611086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2497 0.7266 -1.0645 2.5927

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2974 -80.3141 -99.3775 -5.2496 6.7604 3.3359

JOB |

Energies

Energy Value Units
SCF Done: -683.009599117 Eh
Zero-point correction 0.248285 Eh
Thermal correction to Energy 0.264123 Eh
Thermal correction to Enthalpy 0.265067 Eh
Thermal correction to Gibbs Free Energy 0.204555 Eh
Sum of electronic and zero-point Energies -682.761314 Eh
Sum of electronic and thermal Energies -682.745476 Eh
Sum of electronic and thermal Enthalpies -682.744532 Eh
Sum of electronic and thermal Free Energies -682.805044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2576 -0.6199 1.1132 2.5924

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3963 -79.3994 -100.3951 4.4008 -6.5374 -0.5710

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