GENERAL INFO

Title: 000288299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N3
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: -627.259638137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7259 -3.2841 -0.2381 3.3718

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1816 -90.3404 -91.4369 -5.4632 1.1362 -0.9912

JOB |

Energies

Energy Value Units
SCF Done: -627.259669497 Eh
Zero-point correction 0.204505 Eh
Thermal correction to Energy 0.216079 Eh
Thermal correction to Enthalpy 0.217023 Eh
Thermal correction to Gibbs Free Energy 0.167175 Eh
Sum of electronic and zero-point Energies -627.055164 Eh
Sum of electronic and thermal Energies -627.043590 Eh
Sum of electronic and thermal Enthalpies -627.042646 Eh
Sum of electronic and thermal Free Energies -627.092494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8681 3.2551 0.1402 3.3718

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9712 -90.8589 -91.3616 4.1596 -1.5320 -1.0381

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