GENERAL INFO

Title: 000253288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N3
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: -513.097347628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1466 -6.1521 -0.0023 6.1539

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2758 -80.3787 -73.0990 1.8357 1.7927 -1.1513

JOB |

Energies

Energy Value Units
SCF Done: -513.097351546 Eh
Zero-point correction 0.186288 Eh
Thermal correction to Energy 0.196771 Eh
Thermal correction to Enthalpy 0.197716 Eh
Thermal correction to Gibbs Free Energy 0.149542 Eh
Sum of electronic and zero-point Energies -512.911064 Eh
Sum of electronic and thermal Energies -512.900580 Eh
Sum of electronic and thermal Enthalpies -512.899636 Eh
Sum of electronic and thermal Free Energies -512.947810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3881 -6.1238 -0.4684 6.1539

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5484 -80.9156 -73.0083 -3.7282 1.4640 0.4289

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