GENERAL INFO

Title: 000181987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 3 O 3
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: -779.098305233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3229 -0.9539 -0.0014 1.6310

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7518 -101.0443 -92.6347 2.1568 0.0313 -0.0085

JOB |

Energies

Energy Value Units
SCF Done: -779.098327022 Eh
Zero-point correction 0.253349 Eh
Thermal correction to Energy 0.268114 Eh
Thermal correction to Enthalpy 0.269058 Eh
Thermal correction to Gibbs Free Energy 0.211266 Eh
Sum of electronic and zero-point Energies -778.844978 Eh
Sum of electronic and thermal Energies -778.830213 Eh
Sum of electronic and thermal Enthalpies -778.829269 Eh
Sum of electronic and thermal Free Energies -778.887061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3030 -0.9809 -0.0015 1.6309

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7860 -101.2106 -92.6347 -2.2268 0.0026 0.0122

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