GENERAL INFO

Title: 000138228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72303
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: -529.533380330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6180 -0.3984 -0.0001 5.6321

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8001 -59.1711 -64.5704 9.1160 0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -529.533377210 Eh
Zero-point correction 0.121003 Eh
Thermal correction to Energy 0.129724 Eh
Thermal correction to Enthalpy 0.130668 Eh
Thermal correction to Gibbs Free Energy 0.087241 Eh
Sum of electronic and zero-point Energies -529.412374 Eh
Sum of electronic and thermal Energies -529.403654 Eh
Sum of electronic and thermal Enthalpies -529.402709 Eh
Sum of electronic and thermal Free Energies -529.446136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5986 0.6118 -0.0001 5.6320

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9634 -59.8289 -64.5703 9.2474 -0.0003 -0.0001

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