GENERAL INFO

Title: 000001725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 3
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: -435.825814033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0643 3.2608 -0.0102 3.8593

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9929 -53.5795 -66.1244 -8.8574 0.0301 0.0063

JOB |

Energies

Energy Value Units
SCF Done: -435.825809564 Eh
Zero-point correction 0.152731 Eh
Thermal correction to Energy 0.161407 Eh
Thermal correction to Enthalpy 0.162351 Eh
Thermal correction to Gibbs Free Energy 0.119839 Eh
Sum of electronic and zero-point Energies -435.673079 Eh
Sum of electronic and thermal Energies -435.664403 Eh
Sum of electronic and thermal Enthalpies -435.663458 Eh
Sum of electronic and thermal Free Energies -435.705971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0183 3.2895 0.0102 3.8593

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6637 -54.0630 -66.1243 8.5834 0.0292 -0.0062

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