GENERAL INFO

Title: 000283687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N8O
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: -1128.69964155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3749 3.0538 -1.3500 3.3599

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0528 -120.6191 -149.7447 -7.1590 4.2282 -7.8899

JOB |

Energies

Energy Value Units
SCF Done: -1128.69954925 Eh
Zero-point correction 0.268726 Eh
Thermal correction to Energy 0.288500 Eh
Thermal correction to Enthalpy 0.289445 Eh
Thermal correction to Gibbs Free Energy 0.219123 Eh
Sum of electronic and zero-point Energies -1128.430823 Eh
Sum of electronic and thermal Energies -1128.411049 Eh
Sum of electronic and thermal Enthalpies -1128.410105 Eh
Sum of electronic and thermal Free Energies -1128.480427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8213 -3.2522 0.1963 3.3601

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1282 -120.8654 -151.4211 6.2664 1.1684 3.5776

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