GENERAL INFO

Title: 000169016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 3 O 5
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: -929.289957963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2856 -3.0935 3.1504 5.5036

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3884 -124.5901 -103.1875 21.1504 9.8420 -7.1094

JOB |

Energies

Energy Value Units
SCF Done: -929.289946055 Eh
Zero-point correction 0.258646 Eh
Thermal correction to Energy 0.275850 Eh
Thermal correction to Enthalpy 0.276795 Eh
Thermal correction to Gibbs Free Energy 0.214528 Eh
Sum of electronic and zero-point Energies -929.031300 Eh
Sum of electronic and thermal Energies -929.014096 Eh
Sum of electronic and thermal Enthalpies -929.013151 Eh
Sum of electronic and thermal Free Energies -929.075418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6501 2.2600 -3.4430 5.5032

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0905 -132.0238 -102.6516 -14.7386 -6.8832 -5.5417

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