GENERAL INFO

Title: 000263766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13N3O
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: -513.368911629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2536 -0.4635 0.0001 4.2788

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6548 -59.1808 -67.0520 -6.0509 0.0006 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -513.368818711 Eh
Zero-point correction 0.199646 Eh
Thermal correction to Energy 0.211691 Eh
Thermal correction to Enthalpy 0.212635 Eh
Thermal correction to Gibbs Free Energy 0.161868 Eh
Sum of electronic and zero-point Energies -513.169173 Eh
Sum of electronic and thermal Energies -513.157128 Eh
Sum of electronic and thermal Enthalpies -513.156184 Eh
Sum of electronic and thermal Free Energies -513.206951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2754 -0.1672 -0.0001 4.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5524 -58.3779 -67.0516 5.1910 0.0006 0.0002

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