GENERAL INFO

Title: 000000007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -545.212976426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0771 1.7334 -0.0377 2.7056

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8685 -73.3277 -72.0912 3.2497 2.1862 0.0216

JOB |

Energies

Energy Value Units
SCF Done: -545.212970833 Eh
Zero-point correction 0.164956 Eh
Thermal correction to Energy 0.175224 Eh
Thermal correction to Enthalpy 0.176168 Eh
Thermal correction to Gibbs Free Energy 0.128669 Eh
Sum of electronic and zero-point Energies -545.048015 Eh
Sum of electronic and thermal Energies -545.037747 Eh
Sum of electronic and thermal Enthalpies -545.036803 Eh
Sum of electronic and thermal Free Energies -545.084302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9914 -1.8291 0.0965 2.7056

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9051 -73.6794 -72.1429 2.3170 -2.2568 0.2418

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