GENERAL INFO

Title: 000282352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15N3O6
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: -966.367459594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1786 2.4123 -1.4305 3.0421

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4845 -145.8710 -107.2867 -10.4469 7.1363 -4.0521

JOB |

Energies

Energy Value Units
SCF Done: -966.367442909 Eh
Zero-point correction 0.256617 Eh
Thermal correction to Energy 0.274843 Eh
Thermal correction to Enthalpy 0.275787 Eh
Thermal correction to Gibbs Free Energy 0.209534 Eh
Sum of electronic and zero-point Energies -966.110825 Eh
Sum of electronic and thermal Energies -966.092600 Eh
Sum of electronic and thermal Enthalpies -966.091656 Eh
Sum of electronic and thermal Free Energies -966.157909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2411 2.5125 -1.6979 3.0420

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0913 -142.0878 -106.7569 16.0231 6.8196 3.9367

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