GENERAL INFO

Title: 000110232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -513.465471100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7712 -0.4708 -0.0065 1.8327

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9685 -52.2577 -71.1362 0.9614 -0.0032 -0.0107

JOB |

Energies

Energy Value Units
SCF Done: -513.465488073 Eh
Zero-point correction 0.196963 Eh
Thermal correction to Energy 0.209166 Eh
Thermal correction to Enthalpy 0.210110 Eh
Thermal correction to Gibbs Free Energy 0.158433 Eh
Sum of electronic and zero-point Energies -513.268525 Eh
Sum of electronic and thermal Energies -513.256322 Eh
Sum of electronic and thermal Enthalpies -513.255378 Eh
Sum of electronic and thermal Free Energies -513.307056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0016 0.3279 -0.0070 1.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.3664 -52.3271 -71.1365 0.3747 0.0226 -0.0069

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