GENERAL INFO

Title: 000209345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122960
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: -701.603396648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8711 -1.1696 2.6084 5.6479

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8855 -95.1726 -80.0953 5.0185 -5.9695 1.9118

JOB |

Energies

Energy Value Units
SCF Done: -701.603369041 Eh
Zero-point correction 0.213701 Eh
Thermal correction to Energy 0.228318 Eh
Thermal correction to Enthalpy 0.229262 Eh
Thermal correction to Gibbs Free Energy 0.170448 Eh
Sum of electronic and zero-point Energies -701.389668 Eh
Sum of electronic and thermal Energies -701.375051 Eh
Sum of electronic and thermal Enthalpies -701.374107 Eh
Sum of electronic and thermal Free Energies -701.432921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2478 0.2540 2.0734 5.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3870 -90.7245 -78.8407 8.8491 3.0035 3.2434

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