GENERAL INFO

Title: 000267310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165246
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: -545.193676900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3945 3.5792 -0.0016 3.6009

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4381 -73.2031 -72.1755 -2.6505 -0.0024 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -545.193656428 Eh
Zero-point correction 0.162239 Eh
Thermal correction to Energy 0.173124 Eh
Thermal correction to Enthalpy 0.174068 Eh
Thermal correction to Gibbs Free Energy 0.125849 Eh
Sum of electronic and zero-point Energies -545.031418 Eh
Sum of electronic and thermal Energies -545.020532 Eh
Sum of electronic and thermal Enthalpies -545.019588 Eh
Sum of electronic and thermal Free Energies -545.067808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2462 3.5926 0.0016 3.6010

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7071 -73.2279 -72.1757 3.6010 -0.0025 -0.0014

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