GENERAL INFO

Title: 000010983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6225
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: -400.132351451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2258 0.0373 -2.3014 3.2019

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2151 -59.8560 -50.7118 0.3169 1.0830 -0.1351

JOB |

Energies

Energy Value Units
SCF Done: -400.132305182 Eh
Zero-point correction 0.188175 Eh
Thermal correction to Energy 0.199979 Eh
Thermal correction to Enthalpy 0.200923 Eh
Thermal correction to Gibbs Free Energy 0.149419 Eh
Sum of electronic and zero-point Energies -399.944130 Eh
Sum of electronic and thermal Energies -399.932326 Eh
Sum of electronic and thermal Enthalpies -399.931382 Eh
Sum of electronic and thermal Free Energies -399.982886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0780 2.4341 0.0931 3.2019

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6951 -50.5916 -59.7869 1.6465 -0.4702 0.7452

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