GENERAL INFO

Title: 000244795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N2O4
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: -719.109851471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3542 6.0585 -0.0054 6.0688

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4382 -85.0304 -81.4255 -31.3123 0.0259 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -719.109851726 Eh
Zero-point correction 0.153423 Eh
Thermal correction to Energy 0.167705 Eh
Thermal correction to Enthalpy 0.168649 Eh
Thermal correction to Gibbs Free Energy 0.109692 Eh
Sum of electronic and zero-point Energies -718.956428 Eh
Sum of electronic and thermal Energies -718.942147 Eh
Sum of electronic and thermal Enthalpies -718.941202 Eh
Sum of electronic and thermal Free Energies -719.000160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3177 6.0605 0.0054 6.0688

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9814 -85.7948 -81.4255 30.3730 0.0253 0.0029

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