GENERAL INFO

Title: 000022225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13816
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: -737.136546372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1275 -4.8389 0.6994 5.0175

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8740 -79.0993 -86.9339 0.0005 15.0523 -0.9379

JOB |

Energies

Energy Value Units
SCF Done: -737.136559117 Eh
Zero-point correction 0.243657 Eh
Thermal correction to Energy 0.259238 Eh
Thermal correction to Enthalpy 0.260182 Eh
Thermal correction to Gibbs Free Energy 0.198641 Eh
Sum of electronic and zero-point Energies -736.892902 Eh
Sum of electronic and thermal Energies -736.877321 Eh
Sum of electronic and thermal Enthalpies -736.876377 Eh
Sum of electronic and thermal Free Energies -736.937918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0315 -4.9024 0.2755 5.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1639 -79.8833 -86.8696 -0.9749 15.0032 -0.5256

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