GENERAL INFO

Title: 000058303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -553.535450089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1766 -0.5845 -3.9267 4.5275

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9326 -74.0812 -77.1524 -0.2572 0.3784 1.1385

JOB |

Energies

Energy Value Units
SCF Done: -553.535395961 Eh
Zero-point correction 0.234810 Eh
Thermal correction to Energy 0.247614 Eh
Thermal correction to Enthalpy 0.248558 Eh
Thermal correction to Gibbs Free Energy 0.194400 Eh
Sum of electronic and zero-point Energies -553.300586 Eh
Sum of electronic and thermal Energies -553.287782 Eh
Sum of electronic and thermal Enthalpies -553.286838 Eh
Sum of electronic and thermal Free Energies -553.340996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3968 -3.1133 -2.2495 4.5275

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6857 -74.3621 -76.8566 -0.5715 -0.3234 -1.5329

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