GENERAL INFO

Title: 000006822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 N 2 O 3
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: -720.034886181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4358 6.1421 -0.0027 6.3077

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1158 -99.1468 -87.2573 -7.1015 -0.0055 0.0118

JOB |

Energies

Energy Value Units
SCF Done: -720.034885083 Eh
Zero-point correction 0.164957 Eh
Thermal correction to Energy 0.176483 Eh
Thermal correction to Enthalpy 0.177428 Eh
Thermal correction to Gibbs Free Energy 0.127158 Eh
Sum of electronic and zero-point Energies -719.869928 Eh
Sum of electronic and thermal Energies -719.858402 Eh
Sum of electronic and thermal Enthalpies -719.857457 Eh
Sum of electronic and thermal Free Energies -719.907727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3772 -6.1555 0.0027 6.3077

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2682 -98.6107 -87.2573 7.3373 0.0053 0.0116

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