GENERAL INFO

Title: 000228626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11N3O
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: -474.066528807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3103 0.5084 -0.3132 1.4399

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0594 -70.5776 -59.6691 -9.6717 0.7393 2.0246

JOB |

Energies

Energy Value Units
SCF Done: -474.066513671 Eh
Zero-point correction 0.170574 Eh
Thermal correction to Energy 0.182320 Eh
Thermal correction to Enthalpy 0.183265 Eh
Thermal correction to Gibbs Free Energy 0.131667 Eh
Sum of electronic and zero-point Energies -473.895940 Eh
Sum of electronic and thermal Energies -473.884193 Eh
Sum of electronic and thermal Enthalpies -473.883249 Eh
Sum of electronic and thermal Free Energies -473.934847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2366 -0.5588 0.4822 1.4401

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1283 -71.3698 -60.0374 9.1593 -0.9038 3.3660

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