GENERAL INFO

Title: 000152419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 N 2 O 2
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: -645.029726144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5354 2.5271 -1.0433 5.2958

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0224 -76.9237 -81.6825 -3.2610 0.4817 4.1001

JOB |

Energies

Energy Value Units
SCF Done: -645.029724513 Eh
Zero-point correction 0.163544 Eh
Thermal correction to Energy 0.174456 Eh
Thermal correction to Enthalpy 0.175400 Eh
Thermal correction to Gibbs Free Energy 0.126022 Eh
Sum of electronic and zero-point Energies -644.866180 Eh
Sum of electronic and thermal Energies -644.855269 Eh
Sum of electronic and thermal Enthalpies -644.854325 Eh
Sum of electronic and thermal Free Energies -644.903702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5389 -2.5580 0.9484 5.2957

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6608 -77.0541 -81.4704 3.3465 -0.6282 4.1695

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