GENERAL INFO

Title: 000265443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166622
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: -795.353477022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3000 1.2380 1.6309 2.0694

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0650 -98.2141 -86.4056 -15.4691 4.3288 -4.6102

JOB |

Energies

Energy Value Units
SCF Done: -795.353481823 Eh
Zero-point correction 0.171781 Eh
Thermal correction to Energy 0.185189 Eh
Thermal correction to Enthalpy 0.186133 Eh
Thermal correction to Gibbs Free Energy 0.129762 Eh
Sum of electronic and zero-point Energies -795.181701 Eh
Sum of electronic and thermal Energies -795.168293 Eh
Sum of electronic and thermal Enthalpies -795.167349 Eh
Sum of electronic and thermal Free Energies -795.223720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2922 -1.1920 1.6661 2.0693

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6244 -98.2745 -86.6510 -15.6900 -4.1698 4.6135

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