GENERAL INFO

Title: 000247059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9N3O7
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: -1113.90623760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3683 -3.6585 1.3029 5.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3207 -145.7882 -124.8676 12.7274 -11.4662 8.9865

JOB |

Energies

Energy Value Units
SCF Done: -1113.90625104 Eh
Zero-point correction 0.200605 Eh
Thermal correction to Energy 0.219479 Eh
Thermal correction to Enthalpy 0.220423 Eh
Thermal correction to Gibbs Free Energy 0.150904 Eh
Sum of electronic and zero-point Energies -1113.705646 Eh
Sum of electronic and thermal Energies -1113.686772 Eh
Sum of electronic and thermal Enthalpies -1113.685828 Eh
Sum of electronic and thermal Free Energies -1113.755348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5886 3.6771 0.1662 5.1407

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2922 -150.5016 -121.0053 14.1522 6.6630 -0.2673

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