GENERAL INFO

Title: 000297461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187090
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: -781.050143518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3841 1.0167 -4.3467 4.6737

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8883 -119.4429 -106.3274 7.3001 1.0911 -11.0603

JOB |

Energies

Energy Value Units
SCF Done: -781.050111239 Eh
Zero-point correction 0.277320 Eh
Thermal correction to Energy 0.294493 Eh
Thermal correction to Enthalpy 0.295437 Eh
Thermal correction to Gibbs Free Energy 0.231609 Eh
Sum of electronic and zero-point Energies -780.772791 Eh
Sum of electronic and thermal Energies -780.755618 Eh
Sum of electronic and thermal Enthalpies -780.754674 Eh
Sum of electronic and thermal Free Energies -780.818502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6041 -0.1217 -4.3878 4.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0585 -124.4134 -103.5782 5.4938 1.2273 8.0802

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