GENERAL INFO

Title: 000253416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N6
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: -828.769211005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5291 -0.1733 0.1873 1.5502

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0688 -125.4342 -108.6678 14.9233 1.3043 14.9547

JOB |

Energies

Energy Value Units
SCF Done: -828.769207146 Eh
Zero-point correction 0.215398 Eh
Thermal correction to Energy 0.229161 Eh
Thermal correction to Enthalpy 0.230105 Eh
Thermal correction to Gibbs Free Energy 0.173213 Eh
Sum of electronic and zero-point Energies -828.553809 Eh
Sum of electronic and thermal Energies -828.540046 Eh
Sum of electronic and thermal Enthalpies -828.539102 Eh
Sum of electronic and thermal Free Energies -828.595994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5261 -0.1939 0.1900 1.5501

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5670 -124.8199 -109.8311 14.4073 0.9620 15.4980

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