GENERAL INFO

Title: 000023356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -400.083736789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0148 2.2037 0.7541 3.0797

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1060 -55.2836 -55.4935 6.4715 0.8428 0.5796

JOB |

Energies

Energy Value Units
SCF Done: -400.083740285 Eh
Zero-point correction 0.188500 Eh
Thermal correction to Energy 0.199626 Eh
Thermal correction to Enthalpy 0.200570 Eh
Thermal correction to Gibbs Free Energy 0.150194 Eh
Sum of electronic and zero-point Energies -399.895240 Eh
Sum of electronic and thermal Energies -399.884114 Eh
Sum of electronic and thermal Enthalpies -399.883170 Eh
Sum of electronic and thermal Free Energies -399.933547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9867 2.2312 0.7481 3.0797

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7617 -55.5177 -55.5087 7.1346 1.0116 0.5302

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