GENERAL INFO

Title: 000121026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92692
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: -644.992433239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9329 0.2174 0.0001 1.9451

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2786 -80.2285 -84.7229 -7.5769 -0.0064 -0.0068

JOB |

Energies

Energy Value Units
SCF Done: -644.992431504 Eh
Zero-point correction 0.162311 Eh
Thermal correction to Energy 0.173589 Eh
Thermal correction to Enthalpy 0.174534 Eh
Thermal correction to Gibbs Free Energy 0.122459 Eh
Sum of electronic and zero-point Energies -644.830120 Eh
Sum of electronic and thermal Energies -644.818842 Eh
Sum of electronic and thermal Enthalpies -644.817898 Eh
Sum of electronic and thermal Free Energies -644.869973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9343 0.2049 -0.0001 1.9451

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8160 -80.3329 -84.7229 7.4650 -0.0062 0.0069

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