GENERAL INFO

Title: 000140262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 1 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: -616.394690353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.6892 -0.0002 2.6892

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8154 -89.0558 -75.3045 0.0007 -0.0002 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -616.394690353 Eh
Zero-point correction 0.078870 Eh
Thermal correction to Energy 0.090572 Eh
Thermal correction to Enthalpy 0.091516 Eh
Thermal correction to Gibbs Free Energy 0.040243 Eh
Sum of electronic and zero-point Energies -616.315821 Eh
Sum of electronic and thermal Energies -616.304118 Eh
Sum of electronic and thermal Enthalpies -616.303174 Eh
Sum of electronic and thermal Free Energies -616.354447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.6892 0.0002 2.6892

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8154 -89.1049 -75.3045 0.0000 0.0003 0.0007

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