GENERAL INFO

Title: 000252182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5N7
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: -652.172259554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9465 -2.7022 -0.0103 3.9980

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3947 -79.6572 -81.0171 -11.6734 -0.2155 0.2034

JOB |

Energies

Energy Value Units
SCF Done: -652.172238821 Eh
Zero-point correction 0.128789 Eh
Thermal correction to Energy 0.139770 Eh
Thermal correction to Enthalpy 0.140715 Eh
Thermal correction to Gibbs Free Energy 0.092030 Eh
Sum of electronic and zero-point Energies -652.043450 Eh
Sum of electronic and thermal Energies -652.032468 Eh
Sum of electronic and thermal Enthalpies -652.031524 Eh
Sum of electronic and thermal Free Energies -652.080209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8736 2.7796 0.0005 3.9979

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1471 -80.6209 -81.0222 11.7734 0.0062 0.0013

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