GENERAL INFO

Title: 000240112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N3O2
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: -781.200014848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8613 -2.7439 -2.6056 6.9766

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4712 -98.2546 -101.5038 8.5458 -9.3475 5.2866

JOB |

Energies

Energy Value Units
SCF Done: -781.200070289 Eh
Zero-point correction 0.280266 Eh
Thermal correction to Energy 0.296658 Eh
Thermal correction to Enthalpy 0.297603 Eh
Thermal correction to Gibbs Free Energy 0.236448 Eh
Sum of electronic and zero-point Energies -780.919804 Eh
Sum of electronic and thermal Energies -780.903412 Eh
Sum of electronic and thermal Enthalpies -780.902468 Eh
Sum of electronic and thermal Free Energies -780.963623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7559 3.1620 2.3558 6.9770

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4427 -98.8292 -102.5193 -9.0787 9.5568 5.5207

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