GENERAL INFO

Title: 000135618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68803
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: -588.081124629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7500 3.6178 -0.0315 3.6948

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0698 -67.4373 -88.1557 7.7029 -0.3090 -0.2960

JOB |

Energies

Energy Value Units
SCF Done: -588.081119795 Eh
Zero-point correction 0.178679 Eh
Thermal correction to Energy 0.189061 Eh
Thermal correction to Enthalpy 0.190005 Eh
Thermal correction to Gibbs Free Energy 0.143164 Eh
Sum of electronic and zero-point Energies -587.902441 Eh
Sum of electronic and thermal Energies -587.892059 Eh
Sum of electronic and thermal Enthalpies -587.891114 Eh
Sum of electronic and thermal Free Energies -587.937956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7788 -3.6118 0.0024 3.6948

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0426 -67.7380 -88.1615 7.4397 -0.0055 -0.0013

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