GENERAL INFO

Title: 000188269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -737.159595540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4755 0.7646 -1.0545 5.6283

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9406 -108.1755 -79.9031 4.7157 1.1185 13.0800

JOB |

Energies

Energy Value Units
SCF Done: -737.159618065 Eh
Zero-point correction 0.245817 Eh
Thermal correction to Energy 0.261792 Eh
Thermal correction to Enthalpy 0.262736 Eh
Thermal correction to Gibbs Free Energy 0.199957 Eh
Sum of electronic and zero-point Energies -736.913801 Eh
Sum of electronic and thermal Energies -736.897826 Eh
Sum of electronic and thermal Enthalpies -736.896882 Eh
Sum of electronic and thermal Free Energies -736.959661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4847 -0.3763 -1.2036 5.6278

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7788 -105.5316 -83.0015 3.0897 -1.4135 -15.6341

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