GENERAL INFO

Title: 000267902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7N7
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: -539.154914503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6558 -0.6928 0.0485 6.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7469 -61.0089 -58.4152 -5.1652 -0.4961 6.8350

JOB |

Energies

Energy Value Units
SCF Done: -539.154933855 Eh
Zero-point correction 0.133965 Eh
Thermal correction to Energy 0.143804 Eh
Thermal correction to Enthalpy 0.144748 Eh
Thermal correction to Gibbs Free Energy 0.099213 Eh
Sum of electronic and zero-point Energies -539.020969 Eh
Sum of electronic and thermal Energies -539.011130 Eh
Sum of electronic and thermal Enthalpies -539.010186 Eh
Sum of electronic and thermal Free Energies -539.055721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6617 -0.5547 0.3084 6.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1269 -53.8830 -66.8720 -3.4892 -2.9095 1.3791

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