GENERAL INFO

Title: 000041281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -605.617944636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6877 4.9265 0.8543 7.5730

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7522 -77.6980 -74.9369 -6.3841 -0.4252 1.4403

JOB |

Energies

Energy Value Units
SCF Done: -605.617977415 Eh
Zero-point correction 0.130872 Eh
Thermal correction to Energy 0.142015 Eh
Thermal correction to Enthalpy 0.142959 Eh
Thermal correction to Gibbs Free Energy 0.092451 Eh
Sum of electronic and zero-point Energies -605.487105 Eh
Sum of electronic and thermal Energies -605.475962 Eh
Sum of electronic and thermal Enthalpies -605.475018 Eh
Sum of electronic and thermal Free Energies -605.525527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5378 -6.0610 0.1491 7.5729

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7510 -74.7105 -75.3049 -2.9403 -0.2897 -1.7449

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