GENERAL INFO

Title: 000295674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6N6
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: -598.044879470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2105 5.3890 0.2262 5.3979

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4795 -70.4883 -74.9852 -0.0616 0.6568 0.4885

JOB |

Energies

Energy Value Units
SCF Done: -598.044884391 Eh
Zero-point correction 0.133618 Eh
Thermal correction to Energy 0.145783 Eh
Thermal correction to Enthalpy 0.146727 Eh
Thermal correction to Gibbs Free Energy 0.095338 Eh
Sum of electronic and zero-point Energies -597.911267 Eh
Sum of electronic and thermal Energies -597.899102 Eh
Sum of electronic and thermal Enthalpies -597.898158 Eh
Sum of electronic and thermal Free Energies -597.949546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3028 -5.3895 0.0017 5.3980

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4178 -71.7552 -74.9984 -1.1074 -0.0236 0.0100

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