GENERAL INFO

Title: 000125777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 3 O 3
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: -701.686657126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6790 -5.4602 3.2089 6.3696

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2181 -88.8070 -75.5777 -7.1318 2.9051 2.0407

JOB |

Energies

Energy Value Units
SCF Done: -701.686625472 Eh
Zero-point correction 0.215233 Eh
Thermal correction to Energy 0.229939 Eh
Thermal correction to Enthalpy 0.230883 Eh
Thermal correction to Gibbs Free Energy 0.171557 Eh
Sum of electronic and zero-point Energies -701.471393 Eh
Sum of electronic and thermal Energies -701.456687 Eh
Sum of electronic and thermal Enthalpies -701.455742 Eh
Sum of electronic and thermal Free Energies -701.515068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7574 -6.1004 1.6669 6.3692

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4009 -89.5250 -75.7335 -7.4689 1.1993 -0.9304

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