GENERAL INFO

Title: 000261591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5N3
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: -395.369310136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3265 -0.2312 0.0000 4.3327

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4074 -47.6088 -54.7523 1.3305 0.0021 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -395.369310270 Eh
Zero-point correction 0.104333 Eh
Thermal correction to Energy 0.110341 Eh
Thermal correction to Enthalpy 0.111285 Eh
Thermal correction to Gibbs Free Energy 0.074115 Eh
Sum of electronic and zero-point Energies -395.264977 Eh
Sum of electronic and thermal Energies -395.258969 Eh
Sum of electronic and thermal Enthalpies -395.258025 Eh
Sum of electronic and thermal Free Energies -395.295195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3272 -0.2173 0.0000 4.3327

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6188 -47.6233 -54.7523 1.2678 0.0022 0.0013

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