GENERAL INFO

Title: 000023409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62865
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: -568.587341846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1435 2.8984 1.4092 8.7581

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0452 -73.8601 -77.1773 -4.7439 -0.0940 0.9228

JOB |

Energies

Energy Value Units
SCF Done: -568.587360600 Eh
Zero-point correction 0.132176 Eh
Thermal correction to Energy 0.143520 Eh
Thermal correction to Enthalpy 0.144464 Eh
Thermal correction to Gibbs Free Energy 0.094095 Eh
Sum of electronic and zero-point Energies -568.455185 Eh
Sum of electronic and thermal Energies -568.443840 Eh
Sum of electronic and thermal Enthalpies -568.442896 Eh
Sum of electronic and thermal Free Energies -568.493265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5478 -1.9084 0.0025 8.7583

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6555 -74.9827 -77.2647 5.7700 -0.0379 -0.0268

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