GENERAL INFO

Title: 000191671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 N 2 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: -568.592270857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5471 3.0003 -0.0002 5.4477

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7540 -75.8732 -77.0390 7.5504 0.0029 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -568.592269207 Eh
Zero-point correction 0.135266 Eh
Thermal correction to Energy 0.144867 Eh
Thermal correction to Enthalpy 0.145811 Eh
Thermal correction to Gibbs Free Energy 0.100090 Eh
Sum of electronic and zero-point Energies -568.457004 Eh
Sum of electronic and thermal Energies -568.447402 Eh
Sum of electronic and thermal Enthalpies -568.446458 Eh
Sum of electronic and thermal Free Energies -568.492179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5934 -2.9288 0.0002 5.4477

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0048 -75.8830 -77.0390 -7.6616 -0.0030 -0.0012

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