GENERAL INFO

Title: 000231378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6N2O3
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: -680.840462404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7893 -0.6980 0.0001 2.8753

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1015 -66.0666 -81.1403 -18.4596 -0.0026 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -680.840462086 Eh
Zero-point correction 0.139445 Eh
Thermal correction to Energy 0.150005 Eh
Thermal correction to Enthalpy 0.150949 Eh
Thermal correction to Gibbs Free Energy 0.101214 Eh
Sum of electronic and zero-point Energies -680.701017 Eh
Sum of electronic and thermal Energies -680.690457 Eh
Sum of electronic and thermal Enthalpies -680.689513 Eh
Sum of electronic and thermal Free Energies -680.739248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7968 -0.6676 0.0001 2.8754

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4864 -66.5090 -81.1404 -18.7629 -0.0027 0.0014

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