GENERAL INFO

Title: 000280664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176445
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: -795.295971926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3752 -2.2945 -0.6810 2.4226

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4347 -109.5477 -94.8469 -5.0053 2.5321 -4.5376

JOB |

Energies

Energy Value Units
SCF Done: -795.295972090 Eh
Zero-point correction 0.168315 Eh
Thermal correction to Energy 0.182372 Eh
Thermal correction to Enthalpy 0.183317 Eh
Thermal correction to Gibbs Free Energy 0.126143 Eh
Sum of electronic and zero-point Energies -795.127657 Eh
Sum of electronic and thermal Energies -795.113600 Eh
Sum of electronic and thermal Enthalpies -795.112655 Eh
Sum of electronic and thermal Free Energies -795.169829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3685 -2.2780 -0.7377 2.4227

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3501 -109.2710 -95.2429 -4.9940 1.7555 -4.8979

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