GENERAL INFO

Title: 000133602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 3 O 1
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: -704.801861126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2187 1.5695 -0.6626 2.7973

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5075 -85.2577 -97.2674 -5.3841 3.4320 1.8057

JOB |

Energies

Energy Value Units
SCF Done: -704.801830583 Eh
Zero-point correction 0.254312 Eh
Thermal correction to Energy 0.267489 Eh
Thermal correction to Enthalpy 0.268433 Eh
Thermal correction to Gibbs Free Energy 0.213406 Eh
Sum of electronic and zero-point Energies -704.547519 Eh
Sum of electronic and thermal Energies -704.534341 Eh
Sum of electronic and thermal Enthalpies -704.533397 Eh
Sum of electronic and thermal Free Energies -704.588425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2421 -1.4825 -0.7754 2.7976

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8147 -85.1337 -97.4905 -4.9594 -3.7757 -0.8053

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