GENERAL INFO

Title: 000090327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -514.296523010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7958 -0.3985 0.4608 1.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0119 -65.3135 -71.7565 5.7407 -3.4923 -0.6574

JOB |

Energies

Energy Value Units
SCF Done: -514.296514692 Eh
Zero-point correction 0.206359 Eh
Thermal correction to Energy 0.219391 Eh
Thermal correction to Enthalpy 0.220335 Eh
Thermal correction to Gibbs Free Energy 0.165683 Eh
Sum of electronic and zero-point Energies -514.090156 Eh
Sum of electronic and thermal Energies -514.077123 Eh
Sum of electronic and thermal Enthalpies -514.076179 Eh
Sum of electronic and thermal Free Energies -514.130832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7943 -0.3845 0.4748 1.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1168 -65.3505 -71.6900 5.7288 -3.4608 -0.8584

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