GENERAL INFO

Title: 000023842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 N 5 O 1
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: -701.253662147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 10.8727 0.0052 10.8727

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4304 -99.3003 -91.9749 -0.0015 0.9558 -0.0093

JOB |

Energies

Energy Value Units
SCF Done: -701.253666241 Eh
Zero-point correction 0.265460 Eh
Thermal correction to Energy 0.282608 Eh
Thermal correction to Enthalpy 0.283552 Eh
Thermal correction to Gibbs Free Energy 0.220151 Eh
Sum of electronic and zero-point Energies -700.988206 Eh
Sum of electronic and thermal Energies -700.971059 Eh
Sum of electronic and thermal Enthalpies -700.970114 Eh
Sum of electronic and thermal Free Energies -701.033515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -10.8727 -0.0003 10.8727

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4453 -101.7524 -91.9600 0.0001 -1.1035 0.0013

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