GENERAL INFO

Title: 000018944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 4 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: -867.670101700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5509 2.0541 0.0071 9.7693

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4149 -93.4540 -100.3583 -37.2535 -2.8449 0.4673

JOB |

Energies

Energy Value Units
SCF Done: -867.670102648 Eh
Zero-point correction 0.192940 Eh
Thermal correction to Energy 0.209825 Eh
Thermal correction to Enthalpy 0.210769 Eh
Thermal correction to Gibbs Free Energy 0.145843 Eh
Sum of electronic and zero-point Energies -867.477163 Eh
Sum of electronic and thermal Energies -867.460278 Eh
Sum of electronic and thermal Enthalpies -867.459334 Eh
Sum of electronic and thermal Free Energies -867.524260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5496 2.0606 -0.0351 9.7694

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3186 -93.5787 -100.3621 -36.6426 0.2156 0.0213

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