GENERAL INFO

Title: 000033808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -547.613088767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6890 2.0198 0.0863 2.6344

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7002 -63.8869 -73.5478 -4.5531 -0.2176 -0.1389

JOB |

Energies

Energy Value Units
SCF Done: -547.613092028 Eh
Zero-point correction 0.206454 Eh
Thermal correction to Energy 0.217315 Eh
Thermal correction to Enthalpy 0.218259 Eh
Thermal correction to Gibbs Free Energy 0.169646 Eh
Sum of electronic and zero-point Energies -547.406638 Eh
Sum of electronic and thermal Energies -547.395777 Eh
Sum of electronic and thermal Enthalpies -547.394833 Eh
Sum of electronic and thermal Free Energies -547.443446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6668 2.0385 0.0821 2.6344

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8810 -64.2047 -73.5463 -4.7887 -0.2262 -0.1418

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