GENERAL INFO

Title: 000242456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146024
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: -513.049362624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6481 -0.0133 0.4063 6.6605

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0744 -80.4235 -70.7537 -0.0357 4.1399 -0.0698

JOB |

Energies

Energy Value Units
SCF Done: -513.049360864 Eh
Zero-point correction 0.184079 Eh
Thermal correction to Energy 0.195891 Eh
Thermal correction to Enthalpy 0.196835 Eh
Thermal correction to Gibbs Free Energy 0.146017 Eh
Sum of electronic and zero-point Energies -512.865282 Eh
Sum of electronic and thermal Energies -512.853470 Eh
Sum of electronic and thermal Enthalpies -512.852526 Eh
Sum of electronic and thermal Free Energies -512.903343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6333 -0.0004 0.5991 6.6603

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5437 -80.4239 -71.0010 0.0006 4.5976 -0.0027

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