GENERAL INFO

Title: 000000638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 5 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: -962.313918541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.5247 5.8928 0.9975 17.5723

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3441 -105.0790 -97.6205 1.9622 0.2760 10.3637

JOB |

Energies

Energy Value Units
SCF Done: -962.313861901 Eh
Zero-point correction 0.242875 Eh
Thermal correction to Energy 0.260307 Eh
Thermal correction to Enthalpy 0.261251 Eh
Thermal correction to Gibbs Free Energy 0.196708 Eh
Sum of electronic and zero-point Energies -962.070987 Eh
Sum of electronic and thermal Energies -962.053555 Eh
Sum of electronic and thermal Enthalpies -962.052611 Eh
Sum of electronic and thermal Free Energies -962.117154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.5352 5.3196 -2.6614 17.5725

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3035 -91.5838 -113.2082 4.1093 -5.8567 5.6888

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