GENERAL INFO

Title: 000033811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: -626.114821108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0208 -1.9261 0.0956 2.7933

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9984 -76.4613 -86.2648 6.1233 -0.2107 0.2454

JOB |

Energies

Energy Value Units
SCF Done: -626.114800536 Eh
Zero-point correction 0.262202 Eh
Thermal correction to Energy 0.275899 Eh
Thermal correction to Enthalpy 0.276843 Eh
Thermal correction to Gibbs Free Energy 0.220917 Eh
Sum of electronic and zero-point Energies -625.852599 Eh
Sum of electronic and thermal Energies -625.838902 Eh
Sum of electronic and thermal Enthalpies -625.837957 Eh
Sum of electronic and thermal Free Energies -625.893884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9991 1.9489 0.0940 2.7935

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4331 -76.7762 -86.2624 6.5084 0.1853 -0.2590

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