GENERAL INFO

Title: 000089840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 3 O 2
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: -626.461823695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2311 1.3137 0.7574 8.3696

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3762 -78.8696 -76.6950 -2.4349 -1.8494 0.5950

JOB |

Energies

Energy Value Units
SCF Done: -626.461797343 Eh
Zero-point correction 0.209795 Eh
Thermal correction to Energy 0.223355 Eh
Thermal correction to Enthalpy 0.224299 Eh
Thermal correction to Gibbs Free Energy 0.167766 Eh
Sum of electronic and zero-point Energies -626.252002 Eh
Sum of electronic and thermal Energies -626.238443 Eh
Sum of electronic and thermal Enthalpies -626.237498 Eh
Sum of electronic and thermal Free Energies -626.294031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2631 -0.9857 -0.8923 8.3694

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3152 -78.9803 -76.5856 2.3117 2.1777 0.3467

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