GENERAL INFO

Title: 000029851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 3 O 2
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: -703.827841824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5798 -1.7755 0.4150 4.9294

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8314 -72.8327 -94.2433 6.2682 0.6910 -3.3104

JOB |

Energies

Energy Value Units
SCF Done: -703.827864573 Eh
Zero-point correction 0.243558 Eh
Thermal correction to Energy 0.259746 Eh
Thermal correction to Enthalpy 0.260690 Eh
Thermal correction to Gibbs Free Energy 0.199130 Eh
Sum of electronic and zero-point Energies -703.584307 Eh
Sum of electronic and thermal Energies -703.568119 Eh
Sum of electronic and thermal Enthalpies -703.567175 Eh
Sum of electronic and thermal Free Energies -703.628735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5968 -1.7786 -0.0493 4.9292

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4334 -72.1263 -94.7498 -6.1014 -0.3374 1.1864

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