GENERAL INFO

Title: 000095033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 4 O 2
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: -987.525256735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6561 -1.2507 -1.1247 4.9506

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8318 -132.9314 -121.0641 5.9253 3.3130 -4.0869

JOB |

Energies

Energy Value Units
SCF Done: -987.525236242 Eh
Zero-point correction 0.296910 Eh
Thermal correction to Energy 0.316800 Eh
Thermal correction to Enthalpy 0.317744 Eh
Thermal correction to Gibbs Free Energy 0.245375 Eh
Sum of electronic and zero-point Energies -987.228326 Eh
Sum of electronic and thermal Energies -987.208437 Eh
Sum of electronic and thermal Enthalpies -987.207492 Eh
Sum of electronic and thermal Free Energies -987.279861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5836 -1.8578 -0.2224 4.9508

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3541 -134.0866 -120.4659 6.4506 -0.5766 3.3756

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