GENERAL INFO

Title: 000115829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 N 5 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: -738.336705712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8608 -2.5028 -3.6281 8.1546

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2525 -81.4781 -91.5969 -6.4769 20.3092 4.4799

JOB |

Energies

Energy Value Units
SCF Done: -738.336672041 Eh
Zero-point correction 0.264340 Eh
Thermal correction to Energy 0.282799 Eh
Thermal correction to Enthalpy 0.283743 Eh
Thermal correction to Gibbs Free Energy 0.214346 Eh
Sum of electronic and zero-point Energies -738.072332 Eh
Sum of electronic and thermal Energies -738.053874 Eh
Sum of electronic and thermal Enthalpies -738.052929 Eh
Sum of electronic and thermal Free Energies -738.122327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3680 2.5367 2.4035 8.1547

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8047 -79.1979 -92.2736 3.0906 -21.5122 3.5737

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