GENERAL INFO

Title: 000153371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 N 6
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: -827.508795019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4312 -3.0549 -0.3301 3.9182

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9770 -104.3359 -111.1326 5.6361 0.1160 0.6592

JOB |

Energies

Energy Value Units
SCF Done: -827.508777436 Eh
Zero-point correction 0.188729 Eh
Thermal correction to Energy 0.203632 Eh
Thermal correction to Enthalpy 0.204576 Eh
Thermal correction to Gibbs Free Energy 0.145981 Eh
Sum of electronic and zero-point Energies -827.320048 Eh
Sum of electronic and thermal Energies -827.305146 Eh
Sum of electronic and thermal Enthalpies -827.304202 Eh
Sum of electronic and thermal Free Energies -827.362796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3070 -3.1672 0.0002 3.9183

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4418 -103.6367 -111.1800 -5.0783 0.0121 -0.0203

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