GENERAL INFO

Title: 000169148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 4 O 2
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: -684.216691751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1282 0.3374 -4.0258 5.1095

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1678 -74.8357 -85.9246 -8.4057 -4.5507 0.5307

JOB |

Energies

Energy Value Units
SCF Done: -684.216654098 Eh
Zero-point correction 0.269781 Eh
Thermal correction to Energy 0.287524 Eh
Thermal correction to Enthalpy 0.288468 Eh
Thermal correction to Gibbs Free Energy 0.222144 Eh
Sum of electronic and zero-point Energies -683.946873 Eh
Sum of electronic and thermal Energies -683.929130 Eh
Sum of electronic and thermal Enthalpies -683.928186 Eh
Sum of electronic and thermal Free Energies -683.994510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6113 -2.2172 2.8541 5.1092

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8084 -77.8970 -84.2087 4.4217 8.6639 5.3737

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