GENERAL INFO

Title: 000236127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9N3O2
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: -548.103720412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2971 3.3256 -0.6810 5.4762

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8836 -63.5466 -67.3117 3.5208 -1.7249 0.0952

JOB |

Energies

Energy Value Units
SCF Done: -548.103745906 Eh
Zero-point correction 0.157126 Eh
Thermal correction to Energy 0.167605 Eh
Thermal correction to Enthalpy 0.168549 Eh
Thermal correction to Gibbs Free Energy 0.120817 Eh
Sum of electronic and zero-point Energies -547.946620 Eh
Sum of electronic and thermal Energies -547.936141 Eh
Sum of electronic and thermal Enthalpies -547.935197 Eh
Sum of electronic and thermal Free Energies -547.982929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6029 -2.8957 -0.6432 5.4759

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8696 -64.6379 -66.4291 -4.2979 -0.4014 1.1395

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