GENERAL INFO

Title: 000232606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N2O3
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: -720.090804365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9773 7.4464 -0.0049 10.9126

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7564 -88.9681 -87.1644 7.5079 0.0095 0.0132

JOB |

Energies

Energy Value Units
SCF Done: -720.090800675 Eh
Zero-point correction 0.166157 Eh
Thermal correction to Energy 0.178591 Eh
Thermal correction to Enthalpy 0.179535 Eh
Thermal correction to Gibbs Free Energy 0.126852 Eh
Sum of electronic and zero-point Energies -719.924644 Eh
Sum of electronic and thermal Energies -719.912210 Eh
Sum of electronic and thermal Enthalpies -719.911266 Eh
Sum of electronic and thermal Free Energies -719.963948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1028 -7.3096 -0.0049 10.9126

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7473 -89.3362 -87.1645 7.3434 -0.0101 -0.0134

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