GENERAL INFO

Title: 000146687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78506
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: -568.596650784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5774 -0.7856 -0.0004 1.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9358 -64.0255 -77.0392 15.6507 -0.0019 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -568.596644944 Eh
Zero-point correction 0.135368 Eh
Thermal correction to Energy 0.144947 Eh
Thermal correction to Enthalpy 0.145892 Eh
Thermal correction to Gibbs Free Energy 0.100242 Eh
Sum of electronic and zero-point Energies -568.461277 Eh
Sum of electronic and thermal Energies -568.451698 Eh
Sum of electronic and thermal Enthalpies -568.450753 Eh
Sum of electronic and thermal Free Energies -568.496403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5337 0.8680 0.0004 1.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7103 -62.4197 -77.0393 -14.1099 0.0020 0.0004

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