GENERAL INFO

Title: 000236397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N4O
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: -795.764639223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2923 0.4559 0.6201 2.4181

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6454 -102.7619 -103.7175 10.6044 0.8583 -7.8007

JOB |

Energies

Energy Value Units
SCF Done: -795.764651343 Eh
Zero-point correction 0.231242 Eh
Thermal correction to Energy 0.246039 Eh
Thermal correction to Enthalpy 0.246983 Eh
Thermal correction to Gibbs Free Energy 0.187042 Eh
Sum of electronic and zero-point Energies -795.533410 Eh
Sum of electronic and thermal Energies -795.518613 Eh
Sum of electronic and thermal Enthalpies -795.517669 Eh
Sum of electronic and thermal Free Energies -795.577609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2798 -0.5034 0.6296 2.4181

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5805 -102.7086 -104.4398 10.0763 -1.0996 7.6976

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