GENERAL INFO

Title: 000231926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17N3O3
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: -742.170397724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1690 -1.0439 -1.1487 2.6672

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7697 -116.7566 -87.8321 -14.2882 13.5895 -6.0804

JOB |

Energies

Energy Value Units
SCF Done: -742.170366880 Eh
Zero-point correction 0.266630 Eh
Thermal correction to Energy 0.283525 Eh
Thermal correction to Enthalpy 0.284469 Eh
Thermal correction to Gibbs Free Energy 0.219423 Eh
Sum of electronic and zero-point Energies -741.903737 Eh
Sum of electronic and thermal Energies -741.886842 Eh
Sum of electronic and thermal Enthalpies -741.885897 Eh
Sum of electronic and thermal Free Energies -741.950944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7997 -1.6846 -1.0184 2.6672

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3877 -73.3520 -89.5363 -2.8494 0.0790 13.9559

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