GENERAL INFO

Title: 000299031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O8
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: -1096.88184838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4409 -2.1728 -3.1500 9.2678

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2933 -127.7165 -113.4328 -17.4479 -2.0264 -1.3039

JOB |

Energies

Energy Value Units
SCF Done: -1096.88182541 Eh
Zero-point correction 0.203537 Eh
Thermal correction to Energy 0.222968 Eh
Thermal correction to Enthalpy 0.223913 Eh
Thermal correction to Gibbs Free Energy 0.152827 Eh
Sum of electronic and zero-point Energies -1096.678288 Eh
Sum of electronic and thermal Energies -1096.658857 Eh
Sum of electronic and thermal Enthalpies -1096.657913 Eh
Sum of electronic and thermal Free Energies -1096.728999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5470 -2.5807 -2.4883 9.2683

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7880 -124.7273 -114.5285 -17.2621 -3.7569 -3.7662

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