GENERAL INFO

Title: 000016702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 2
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: -379.328895946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2420 0.4019 0.0003 6.2550

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8597 -41.7655 -56.6353 -7.4149 -0.0010 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -379.328874405 Eh
Zero-point correction 0.113664 Eh
Thermal correction to Energy 0.121382 Eh
Thermal correction to Enthalpy 0.122326 Eh
Thermal correction to Gibbs Free Energy 0.081630 Eh
Sum of electronic and zero-point Energies -379.215210 Eh
Sum of electronic and thermal Energies -379.207493 Eh
Sum of electronic and thermal Enthalpies -379.206549 Eh
Sum of electronic and thermal Free Energies -379.247245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2548 -0.0424 0.0003 6.2549

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4551 -42.6690 -56.6350 -8.0675 0.0008 -0.0009

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