GENERAL INFO

Title: 000183248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 N 2 O 4
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: -755.929695617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8444 4.4319 -2.2524 5.7276

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7956 -84.2601 -89.9907 3.6720 -1.2259 -0.8428

JOB |

Energies

Energy Value Units
SCF Done: -755.929687680 Eh
Zero-point correction 0.137852 Eh
Thermal correction to Energy 0.151501 Eh
Thermal correction to Enthalpy 0.152445 Eh
Thermal correction to Gibbs Free Energy 0.096229 Eh
Sum of electronic and zero-point Energies -755.791836 Eh
Sum of electronic and thermal Energies -755.778187 Eh
Sum of electronic and thermal Enthalpies -755.777243 Eh
Sum of electronic and thermal Free Energies -755.833458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7747 -4.6964 -1.7468 5.7277

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8287 -84.0715 -89.9504 2.9683 0.3063 0.3639

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