GENERAL INFO

Title: 000239700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N3
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: -473.857247019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6308 4.0925 0.0006 4.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7853 -58.5187 -66.1305 3.8320 0.0009 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -473.857236081 Eh
Zero-point correction 0.158694 Eh
Thermal correction to Energy 0.167405 Eh
Thermal correction to Enthalpy 0.168349 Eh
Thermal correction to Gibbs Free Energy 0.125351 Eh
Sum of electronic and zero-point Energies -473.698542 Eh
Sum of electronic and thermal Energies -473.689831 Eh
Sum of electronic and thermal Enthalpies -473.688887 Eh
Sum of electronic and thermal Free Energies -473.731886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7250 4.0769 0.0006 4.1409

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7374 -59.1792 -66.1306 3.4075 0.0009 -0.0005

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