GENERAL INFO

Title: 000130783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 3 O 4
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: -854.151178939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4909 -5.5236 -3.4713 6.5423

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2347 -89.9851 -102.2362 -19.2224 10.2442 6.8396

JOB |

Energies

Energy Value Units
SCF Done: -854.151133184 Eh
Zero-point correction 0.253990 Eh
Thermal correction to Energy 0.270477 Eh
Thermal correction to Enthalpy 0.271421 Eh
Thermal correction to Gibbs Free Energy 0.210151 Eh
Sum of electronic and zero-point Energies -853.897143 Eh
Sum of electronic and thermal Energies -853.880656 Eh
Sum of electronic and thermal Enthalpies -853.879712 Eh
Sum of electronic and thermal Free Energies -853.940983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7200 5.1135 -4.0156 6.5415

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2066 -99.7372 -101.2147 -19.3994 -7.0409 -7.3737

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