GENERAL INFO

Title: 000096941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 6 N 4 O 1
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: -906.253972161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 -8.8073 -0.0042 8.8073

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2707 -129.5427 -120.1632 -0.0037 -12.0154 -0.0246

JOB |

Energies

Energy Value Units
SCF Done: -906.253969244 Eh
Zero-point correction 0.174376 Eh
Thermal correction to Energy 0.192062 Eh
Thermal correction to Enthalpy 0.193006 Eh
Thermal correction to Gibbs Free Energy 0.126530 Eh
Sum of electronic and zero-point Energies -906.079593 Eh
Sum of electronic and thermal Energies -906.061907 Eh
Sum of electronic and thermal Enthalpies -906.060963 Eh
Sum of electronic and thermal Free Energies -906.127439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -8.8073 -0.0009 8.8073

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7842 -130.0180 -120.6495 0.0202 -13.1301 0.0192

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