GENERAL INFO

Title: 000293355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N5
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: -545.178525776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5196 -0.1485 0.0007 0.5404

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3614 -63.4169 -72.1622 2.7487 -0.0005 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -545.178516554 Eh
Zero-point correction 0.162639 Eh
Thermal correction to Energy 0.173771 Eh
Thermal correction to Enthalpy 0.174715 Eh
Thermal correction to Gibbs Free Energy 0.125854 Eh
Sum of electronic and zero-point Energies -545.015878 Eh
Sum of electronic and thermal Energies -545.004746 Eh
Sum of electronic and thermal Enthalpies -545.003802 Eh
Sum of electronic and thermal Free Energies -545.052662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5135 -0.1683 0.0007 0.5404

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1645 -63.6146 -72.1622 2.6132 -0.0005 -0.0017

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