GENERAL INFO

Title: 000155419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 3
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: -551.187141069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3590 -3.7519 -0.1183 5.0372

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5609 -68.3243 -81.7977 -5.4421 0.5000 0.6552

JOB |

Energies

Energy Value Units
SCF Done: -551.187151073 Eh
Zero-point correction 0.193560 Eh
Thermal correction to Energy 0.204880 Eh
Thermal correction to Enthalpy 0.205824 Eh
Thermal correction to Gibbs Free Energy 0.156962 Eh
Sum of electronic and zero-point Energies -550.993591 Eh
Sum of electronic and thermal Energies -550.982271 Eh
Sum of electronic and thermal Enthalpies -550.981327 Eh
Sum of electronic and thermal Free Energies -551.030189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3517 3.7569 -0.1574 5.0372

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4706 -68.8702 -81.7584 -6.1385 0.3582 -1.0504

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