GENERAL INFO

Title: 000220753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N5
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: -736.673082778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9134 1.9508 -0.2551 2.7444

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6769 -94.0027 -103.8371 13.5544 -0.7055 -0.7696

JOB |

Energies

Energy Value Units
SCF Done: -736.673084425 Eh
Zero-point correction 0.215290 Eh
Thermal correction to Energy 0.228290 Eh
Thermal correction to Enthalpy 0.229234 Eh
Thermal correction to Gibbs Free Energy 0.175306 Eh
Sum of electronic and zero-point Energies -736.457794 Eh
Sum of electronic and thermal Energies -736.444794 Eh
Sum of electronic and thermal Enthalpies -736.443850 Eh
Sum of electronic and thermal Free Energies -736.497778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9327 -1.9469 0.0796 2.7445

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3594 -94.1866 -103.9018 -13.3264 -0.2043 0.0515

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