GENERAL INFO

Title: 000008804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 3 O 5
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: -926.887135192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3403 -2.8845 0.4180 10.7432

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7292 -101.7493 -104.3018 2.5284 4.6649 0.5393

JOB |

Energies

Energy Value Units
SCF Done: -926.887140082 Eh
Zero-point correction 0.213219 Eh
Thermal correction to Energy 0.230022 Eh
Thermal correction to Enthalpy 0.230966 Eh
Thermal correction to Gibbs Free Energy 0.165494 Eh
Sum of electronic and zero-point Energies -926.673921 Eh
Sum of electronic and thermal Energies -926.657118 Eh
Sum of electronic and thermal Enthalpies -926.656174 Eh
Sum of electronic and thermal Free Energies -926.721646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3772 -2.7055 -0.6406 10.7432

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2593 -101.8777 -104.6130 -2.6278 5.8831 -0.5589

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