GENERAL INFO

Title: 000195939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118442
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: -545.219378567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0054 -0.0183 -0.0667 2.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5523 -64.1303 -72.1297 9.3083 0.3267 0.1919

JOB |

Energies

Energy Value Units
SCF Done: -545.219371322 Eh
Zero-point correction 0.163731 Eh
Thermal correction to Energy 0.174592 Eh
Thermal correction to Enthalpy 0.175536 Eh
Thermal correction to Gibbs Free Energy 0.127045 Eh
Sum of electronic and zero-point Energies -545.055640 Eh
Sum of electronic and thermal Energies -545.044779 Eh
Sum of electronic and thermal Enthalpies -545.043835 Eh
Sum of electronic and thermal Free Energies -545.092326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0044 0.0913 0.0018 2.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5622 -65.1243 -72.1378 -8.8936 0.0077 -0.0010

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