GENERAL INFO

Title: 000185551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -438.029400268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0391 0.0498 0.5328 0.5365

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1836 -60.1805 -57.7861 0.0146 0.1900 0.1837

JOB |

Energies

Energy Value Units
SCF Done: -438.029409641 Eh
Zero-point correction 0.194512 Eh
Thermal correction to Energy 0.204597 Eh
Thermal correction to Enthalpy 0.205541 Eh
Thermal correction to Gibbs Free Energy 0.159061 Eh
Sum of electronic and zero-point Energies -437.834898 Eh
Sum of electronic and thermal Energies -437.824813 Eh
Sum of electronic and thermal Enthalpies -437.823869 Eh
Sum of electronic and thermal Free Energies -437.870349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0024 0.0030 0.5365 0.5365

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1956 -60.1960 -57.5047 0.0026 -0.0037 0.0002

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