GENERAL INFO

Title: 000236830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N3O2
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: -779.941908229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6201 0.3039 2.1471 4.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4165 -120.4651 -107.3909 -16.1626 -1.6321 -2.3998

JOB |

Energies

Energy Value Units
SCF Done: -779.941974352 Eh
Zero-point correction 0.253146 Eh
Thermal correction to Energy 0.270549 Eh
Thermal correction to Enthalpy 0.271493 Eh
Thermal correction to Gibbs Free Energy 0.208752 Eh
Sum of electronic and zero-point Energies -779.688828 Eh
Sum of electronic and thermal Energies -779.671426 Eh
Sum of electronic and thermal Enthalpies -779.670481 Eh
Sum of electronic and thermal Free Energies -779.733223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4324 -1.3003 -2.0831 4.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7769 -131.7398 -107.3679 4.3572 0.6968 1.4044

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