GENERAL INFO

Title: 000016086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 5
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: -586.866987177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0154 2.7949 0.0889 2.7964

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3233 -74.3829 -79.8167 0.0572 -0.0994 -0.2684

JOB |

Energies

Energy Value Units
SCF Done: -586.866987048 Eh
Zero-point correction 0.234411 Eh
Thermal correction to Energy 0.246487 Eh
Thermal correction to Enthalpy 0.247431 Eh
Thermal correction to Gibbs Free Energy 0.196046 Eh
Sum of electronic and zero-point Energies -586.632577 Eh
Sum of electronic and thermal Energies -586.620500 Eh
Sum of electronic and thermal Enthalpies -586.619556 Eh
Sum of electronic and thermal Free Energies -586.670941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0042 -2.7951 0.0846 2.7964

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3231 -74.9732 -79.8150 -0.0077 0.1074 0.2719

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