GENERAL INFO

Title: 000295580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N3O3
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: -856.305833383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0657 2.0145 1.5166 2.7375

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5456 -99.7788 -107.0674 5.4903 -1.9215 1.4657

JOB |

Energies

Energy Value Units
SCF Done: -856.305813633 Eh
Zero-point correction 0.282163 Eh
Thermal correction to Energy 0.301159 Eh
Thermal correction to Enthalpy 0.302103 Eh
Thermal correction to Gibbs Free Energy 0.232992 Eh
Sum of electronic and zero-point Energies -856.023651 Eh
Sum of electronic and thermal Energies -856.004655 Eh
Sum of electronic and thermal Enthalpies -856.003710 Eh
Sum of electronic and thermal Free Energies -856.072822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3289 -1.5240 -1.8456 2.7376

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6658 -102.0931 -107.1134 -2.8110 0.6320 2.2348

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