GENERAL INFO

Title: 000017385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 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: -587.959840462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1788 -0.0025 -0.3620 3.1994

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3486 -65.8412 -89.2886 -0.0159 0.2189 -0.0665

JOB |

Energies

Energy Value Units
SCF Done: -587.959840440 Eh
Zero-point correction 0.173439 Eh
Thermal correction to Energy 0.183172 Eh
Thermal correction to Enthalpy 0.184117 Eh
Thermal correction to Gibbs Free Energy 0.136968 Eh
Sum of electronic and zero-point Energies -587.786402 Eh
Sum of electronic and thermal Energies -587.776668 Eh
Sum of electronic and thermal Enthalpies -587.775724 Eh
Sum of electronic and thermal Free Energies -587.822873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1833 -0.0017 -0.3204 3.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3679 -65.8409 -89.2944 -0.0188 0.1636 -0.0007

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