GENERAL INFO

Title: 000231504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8N2O2
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: -682.966282075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6082 2.1482 -0.8088 5.1482

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8051 -80.7544 -88.1442 -10.1335 3.8106 0.2678

JOB |

Energies

Energy Value Units
SCF Done: -682.966280688 Eh
Zero-point correction 0.167714 Eh
Thermal correction to Energy 0.179356 Eh
Thermal correction to Enthalpy 0.180300 Eh
Thermal correction to Gibbs Free Energy 0.128701 Eh
Sum of electronic and zero-point Energies -682.798567 Eh
Sum of electronic and thermal Energies -682.786925 Eh
Sum of electronic and thermal Enthalpies -682.785981 Eh
Sum of electronic and thermal Free Energies -682.837580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6222 2.1122 0.8238 5.1482

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8970 -80.9050 -88.1564 10.4401 3.9966 -0.2401

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