GENERAL INFO

Title: 000132408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74749
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: -736.907815267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6881 2.5122 -1.4401 3.3518

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7436 -94.0813 -98.6400 -2.0563 8.2177 1.8761

JOB |

Energies

Energy Value Units
SCF Done: -736.907832444 Eh
Zero-point correction 0.232532 Eh
Thermal correction to Energy 0.246117 Eh
Thermal correction to Enthalpy 0.247061 Eh
Thermal correction to Gibbs Free Energy 0.191582 Eh
Sum of electronic and zero-point Energies -736.675301 Eh
Sum of electronic and thermal Energies -736.661715 Eh
Sum of electronic and thermal Enthalpies -736.660771 Eh
Sum of electronic and thermal Free Energies -736.716251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6574 2.4276 1.6096 3.3513

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2430 -93.8331 -98.7767 1.4353 8.3127 -1.4943

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