GENERAL INFO

Title: 000015419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -736.859801409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3027 -6.7966 -1.8965 9.4612

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1350 -83.4149 -93.7367 -0.0229 13.1285 -0.1392

JOB |

Energies

Energy Value Units
SCF Done: -736.859777554 Eh
Zero-point correction 0.228106 Eh
Thermal correction to Energy 0.243537 Eh
Thermal correction to Enthalpy 0.244481 Eh
Thermal correction to Gibbs Free Energy 0.182854 Eh
Sum of electronic and zero-point Energies -736.631671 Eh
Sum of electronic and thermal Energies -736.616241 Eh
Sum of electronic and thermal Enthalpies -736.615297 Eh
Sum of electronic and thermal Free Energies -736.676924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1985 -7.1279 0.5407 9.4616

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1672 -83.9903 -91.5809 -3.9706 10.5600 0.6834

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