GENERAL INFO

Title: 000289962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N2O4
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: -795.212450818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3718 -1.5589 -1.1845 4.7901

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2122 -106.2384 -85.9290 7.8988 -5.7531 6.4377

JOB |

Energies

Energy Value Units
SCF Done: -795.212475267 Eh
Zero-point correction 0.169935 Eh
Thermal correction to Energy 0.183034 Eh
Thermal correction to Enthalpy 0.183978 Eh
Thermal correction to Gibbs Free Energy 0.128894 Eh
Sum of electronic and zero-point Energies -795.042541 Eh
Sum of electronic and thermal Energies -795.029441 Eh
Sum of electronic and thermal Enthalpies -795.028497 Eh
Sum of electronic and thermal Free Energies -795.083581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4033 -1.0141 -1.5901 4.7902

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2342 -108.3282 -84.0810 9.3425 -2.7908 -0.9350

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