GENERAL INFO

Title: 000117022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 3 O 2
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: -664.525115961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1539 3.1062 0.6925 8.7530

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6663 -78.0039 -83.4077 -3.5468 3.1006 1.5291

JOB |

Energies

Energy Value Units
SCF Done: -664.525096181 Eh
Zero-point correction 0.216668 Eh
Thermal correction to Energy 0.230774 Eh
Thermal correction to Enthalpy 0.231718 Eh
Thermal correction to Gibbs Free Energy 0.175470 Eh
Sum of electronic and zero-point Energies -664.308428 Eh
Sum of electronic and thermal Energies -664.294322 Eh
Sum of electronic and thermal Enthalpies -664.293378 Eh
Sum of electronic and thermal Free Energies -664.349626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3454 2.6359 0.1138 8.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3539 -78.1768 -82.9223 4.8990 1.4351 -1.2954

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