GENERAL INFO

Title: 000067073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 3 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: -851.746592376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8960 -4.6519 -0.0165 5.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2886 -110.4541 -98.8766 1.1896 0.0214 0.0386

JOB |

Energies

Energy Value Units
SCF Done: -851.746597405 Eh
Zero-point correction 0.206760 Eh
Thermal correction to Energy 0.221622 Eh
Thermal correction to Enthalpy 0.222566 Eh
Thermal correction to Gibbs Free Energy 0.163586 Eh
Sum of electronic and zero-point Energies -851.539837 Eh
Sum of electronic and thermal Energies -851.524975 Eh
Sum of electronic and thermal Enthalpies -851.524031 Eh
Sum of electronic and thermal Free Energies -851.583012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9680 4.6218 0.0177 5.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2270 -110.8557 -98.8765 -0.8931 -0.0240 0.0382

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