GENERAL INFO

Title: 000089010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -665.575055662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7603 -5.8948 -0.0011 5.9437

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6262 -75.9934 -91.7492 8.1991 0.0508 -0.0169

JOB |

Energies

Energy Value Units
SCF Done: -665.575054251 Eh
Zero-point correction 0.222004 Eh
Thermal correction to Energy 0.235978 Eh
Thermal correction to Enthalpy 0.236922 Eh
Thermal correction to Gibbs Free Energy 0.179687 Eh
Sum of electronic and zero-point Energies -665.353051 Eh
Sum of electronic and thermal Energies -665.339076 Eh
Sum of electronic and thermal Enthalpies -665.338132 Eh
Sum of electronic and thermal Free Energies -665.395367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7752 -5.8929 0.0011 5.9436

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7272 -76.6211 -91.7492 -7.7508 0.0359 0.0152

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