GENERAL INFO

Title: 000240819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15N3O4
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: -816.104573364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3756 -2.3381 1.5778 3.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3900 -109.7351 -87.4553 -7.7872 1.7363 5.2169

JOB |

Energies

Energy Value Units
SCF Done: -816.104557989 Eh
Zero-point correction 0.248271 Eh
Thermal correction to Energy 0.265033 Eh
Thermal correction to Enthalpy 0.265977 Eh
Thermal correction to Gibbs Free Energy 0.203024 Eh
Sum of electronic and zero-point Energies -815.856287 Eh
Sum of electronic and thermal Energies -815.839525 Eh
Sum of electronic and thermal Enthalpies -815.838581 Eh
Sum of electronic and thermal Free Energies -815.901534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5973 -1.0787 -2.3861 3.6882

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8064 -97.6109 -100.5013 4.4183 5.6977 -12.5018

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