GENERAL INFO

Title: 000187877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -529.592523349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4522 -1.1065 0.0767 1.1978

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1450 -61.9173 -64.7336 7.5397 -0.2274 -0.0318

JOB |

Energies

Energy Value Units
SCF Done: -529.592523519 Eh
Zero-point correction 0.121080 Eh
Thermal correction to Energy 0.130454 Eh
Thermal correction to Enthalpy 0.131398 Eh
Thermal correction to Gibbs Free Energy 0.085717 Eh
Sum of electronic and zero-point Energies -529.471444 Eh
Sum of electronic and thermal Energies -529.462069 Eh
Sum of electronic and thermal Enthalpies -529.461125 Eh
Sum of electronic and thermal Free Energies -529.506807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4611 -1.1055 0.0004 1.1978

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2118 -61.8504 -64.7330 -7.5382 -0.0031 0.0358

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