GENERAL INFO

Title: 000060321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -474.202928274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8456 3.0200 0.0056 4.8897

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.9231 -48.0392 -64.3958 -3.3931 -0.4103 -0.1704

JOB |

Energies

Energy Value Units
SCF Done: -474.202924661 Eh
Zero-point correction 0.171042 Eh
Thermal correction to Energy 0.180842 Eh
Thermal correction to Enthalpy 0.181786 Eh
Thermal correction to Gibbs Free Energy 0.135359 Eh
Sum of electronic and zero-point Energies -474.031882 Eh
Sum of electronic and thermal Energies -474.022083 Eh
Sum of electronic and thermal Enthalpies -474.021139 Eh
Sum of electronic and thermal Free Energies -474.067566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3457 2.6854 0.0053 4.2901

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.6369 -48.4650 -64.4024 -2.3306 0.0486 0.0320

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