GENERAL INFO

Title: 000257296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15N3O3
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: -741.000361801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3323 0.3199 -0.9011 1.0123

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8466 -90.9325 -95.3643 10.1722 -1.2974 -4.7269

JOB |

Energies

Energy Value Units
SCF Done: -741.000375391 Eh
Zero-point correction 0.243876 Eh
Thermal correction to Energy 0.259824 Eh
Thermal correction to Enthalpy 0.260768 Eh
Thermal correction to Gibbs Free Energy 0.199796 Eh
Sum of electronic and zero-point Energies -740.756500 Eh
Sum of electronic and thermal Energies -740.740552 Eh
Sum of electronic and thermal Enthalpies -740.739608 Eh
Sum of electronic and thermal Free Energies -740.800579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3028 0.4802 0.8383 1.0124

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1273 -90.2627 -96.8303 -10.4691 0.2993 3.5609

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