GENERAL INFO

Title: 000230807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135506
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: -545.148257559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3646 0.9907 -0.3840 6.4527

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0005 -68.4421 -72.2830 -11.7439 -0.6502 0.8290

JOB |

Energies

Energy Value Units
SCF Done: -545.148269595 Eh
Zero-point correction 0.162491 Eh
Thermal correction to Energy 0.173146 Eh
Thermal correction to Enthalpy 0.174090 Eh
Thermal correction to Gibbs Free Energy 0.126225 Eh
Sum of electronic and zero-point Energies -544.985779 Eh
Sum of electronic and thermal Energies -544.975124 Eh
Sum of electronic and thermal Enthalpies -544.974180 Eh
Sum of electronic and thermal Free Energies -545.022045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0336 2.2881 -0.0016 6.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5872 -73.2619 -72.3462 10.8814 -0.0003 0.0059

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