GENERAL INFO

Title: 000206956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11N3O2
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: -549.257908623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2413 -0.1200 0.0371 2.2448

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1912 -59.1543 -68.1638 -5.3558 3.8590 3.2862

JOB |

Energies

Energy Value Units
SCF Done: -549.257914212 Eh
Zero-point correction 0.179302 Eh
Thermal correction to Energy 0.190103 Eh
Thermal correction to Enthalpy 0.191047 Eh
Thermal correction to Gibbs Free Energy 0.143071 Eh
Sum of electronic and zero-point Energies -549.078613 Eh
Sum of electronic and thermal Energies -549.067811 Eh
Sum of electronic and thermal Enthalpies -549.066867 Eh
Sum of electronic and thermal Free Energies -549.114843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2411 -0.0743 -0.1076 2.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3910 -59.3317 -67.9616 5.5759 3.9195 -3.1393

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