GENERAL INFO

Title: 000028434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23080
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: -737.026350672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7506 0.3796 -3.5579 3.9834

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2996 -86.6119 -90.8526 -8.3659 -4.1562 -1.9501

JOB |

Energies

Energy Value Units
SCF Done: -737.026360603 Eh
Zero-point correction 0.242634 Eh
Thermal correction to Energy 0.259028 Eh
Thermal correction to Enthalpy 0.259972 Eh
Thermal correction to Gibbs Free Energy 0.197260 Eh
Sum of electronic and zero-point Energies -736.783727 Eh
Sum of electronic and thermal Energies -736.767333 Eh
Sum of electronic and thermal Enthalpies -736.766388 Eh
Sum of electronic and thermal Free Energies -736.829101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7995 0.6447 3.4949 3.9834

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6290 -85.8876 -91.2733 9.0074 -5.0655 1.3742

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