GENERAL INFO

Title: 000090328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57417
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: -435.787000838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0315 -0.5973 0.3314 0.6838

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8312 -51.9876 -59.0312 2.3037 -2.7201 0.6103

JOB |

Energies

Energy Value Units
SCF Done: -435.787001720 Eh
Zero-point correction 0.151019 Eh
Thermal correction to Energy 0.160950 Eh
Thermal correction to Enthalpy 0.161894 Eh
Thermal correction to Gibbs Free Energy 0.114661 Eh
Sum of electronic and zero-point Energies -435.635982 Eh
Sum of electronic and thermal Energies -435.626052 Eh
Sum of electronic and thermal Enthalpies -435.625107 Eh
Sum of electronic and thermal Free Energies -435.672340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0139 -0.5874 0.3498 0.6838

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9355 -51.8318 -59.0498 1.0558 -2.7409 0.2968

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