GENERAL INFO

Title: 000295552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17N3O4
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: -817.339647501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3681 1.1027 0.8006 3.6333

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6234 -93.4430 -105.4882 3.6772 -20.7137 0.4790

JOB |

Energies

Energy Value Units
SCF Done: -817.339623154 Eh
Zero-point correction 0.268116 Eh
Thermal correction to Energy 0.286054 Eh
Thermal correction to Enthalpy 0.286999 Eh
Thermal correction to Gibbs Free Energy 0.219911 Eh
Sum of electronic and zero-point Energies -817.071507 Eh
Sum of electronic and thermal Energies -817.053569 Eh
Sum of electronic and thermal Enthalpies -817.052625 Eh
Sum of electronic and thermal Free Energies -817.119713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3942 1.2213 -0.4334 3.6332

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2965 -102.7135 -93.3255 -18.5585 -11.1572 -2.2006

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