GENERAL INFO

Title: 000171253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108048
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: -568.613046110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1448 0.0021 0.0000 5.1448

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5705 -64.6714 -77.3486 0.9351 -0.0004 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -568.613051491 Eh
Zero-point correction 0.134590 Eh
Thermal correction to Energy 0.144392 Eh
Thermal correction to Enthalpy 0.145336 Eh
Thermal correction to Gibbs Free Energy 0.099052 Eh
Sum of electronic and zero-point Energies -568.478461 Eh
Sum of electronic and thermal Energies -568.468660 Eh
Sum of electronic and thermal Enthalpies -568.467715 Eh
Sum of electronic and thermal Free Energies -568.514000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1437 -0.1094 0.0000 5.1448

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3925 -64.6420 -77.3486 -0.5207 0.0004 -0.0013

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