GENERAL INFO

Title: 000152503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 5 O 1
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: -737.986005913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3919 -2.7705 -2.5105 3.7592

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8797 -87.7482 -95.6577 -2.2595 5.6293 0.5788

JOB |

Energies

Energy Value Units
SCF Done: -737.986030149 Eh
Zero-point correction 0.247834 Eh
Thermal correction to Energy 0.263924 Eh
Thermal correction to Enthalpy 0.264868 Eh
Thermal correction to Gibbs Free Energy 0.203588 Eh
Sum of electronic and zero-point Energies -737.738196 Eh
Sum of electronic and thermal Energies -737.722107 Eh
Sum of electronic and thermal Enthalpies -737.721162 Eh
Sum of electronic and thermal Free Energies -737.782443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2835 2.4004 2.8791 3.7591

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9873 -86.9227 -94.9604 4.7609 -4.9270 0.8878

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