GENERAL INFO

Title: 000145607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 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: -983.795800369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0829 -4.0701 0.7327 4.1364

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9958 -138.5549 -129.7744 8.8781 -7.5795 -1.4819

JOB |

Energies

Energy Value Units
SCF Done: -983.795817239 Eh
Zero-point correction 0.227703 Eh
Thermal correction to Energy 0.245295 Eh
Thermal correction to Enthalpy 0.246239 Eh
Thermal correction to Gibbs Free Energy 0.179713 Eh
Sum of electronic and zero-point Energies -983.568114 Eh
Sum of electronic and thermal Energies -983.550522 Eh
Sum of electronic and thermal Enthalpies -983.549578 Eh
Sum of electronic and thermal Free Energies -983.616104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1075 3.7039 -1.8383 4.1364

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5748 -137.4994 -130.1641 -9.2217 8.8816 0.7530

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