GENERAL INFO

Title: 000028504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23010
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: -568.640681534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9355 -6.6447 -0.0015 6.9209

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8986 -63.7021 -77.0498 4.8553 -0.0003 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -568.640681736 Eh
Zero-point correction 0.135350 Eh
Thermal correction to Energy 0.145496 Eh
Thermal correction to Enthalpy 0.146440 Eh
Thermal correction to Gibbs Free Energy 0.099287 Eh
Sum of electronic and zero-point Energies -568.505331 Eh
Sum of electronic and thermal Energies -568.495186 Eh
Sum of electronic and thermal Enthalpies -568.494241 Eh
Sum of electronic and thermal Free Energies -568.541395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7584 6.6937 0.0001 6.9208

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4333 -63.6274 -77.0498 3.2080 0.0012 0.0008

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