GENERAL INFO

Title: 000250719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11N3O2
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: -587.345523023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7532 2.6032 -0.0090 7.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3834 -82.6852 -72.1980 -1.5492 -0.4764 0.6007

JOB |

Energies

Energy Value Units
SCF Done: -587.345524371 Eh
Zero-point correction 0.183480 Eh
Thermal correction to Energy 0.195949 Eh
Thermal correction to Enthalpy 0.196893 Eh
Thermal correction to Gibbs Free Energy 0.145396 Eh
Sum of electronic and zero-point Energies -587.162044 Eh
Sum of electronic and thermal Energies -587.149576 Eh
Sum of electronic and thermal Enthalpies -587.148631 Eh
Sum of electronic and thermal Free Energies -587.200128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7678 2.5649 -0.0094 7.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9538 -82.8627 -72.1786 -1.1033 0.0650 -0.0324

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