GENERAL INFO

Title: 000193166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116174
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: -962.321583939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5536 -5.5068 0.9081 6.6164

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3550 -111.8032 -113.9046 5.9769 6.4180 2.1499

JOB |

Energies

Energy Value Units
SCF Done: -962.321520293 Eh
Zero-point correction 0.243944 Eh
Thermal correction to Energy 0.260402 Eh
Thermal correction to Enthalpy 0.261346 Eh
Thermal correction to Gibbs Free Energy 0.199949 Eh
Sum of electronic and zero-point Energies -962.077576 Eh
Sum of electronic and thermal Energies -962.061118 Eh
Sum of electronic and thermal Enthalpies -962.060174 Eh
Sum of electronic and thermal Free Energies -962.121571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4326 5.4682 1.4480 6.6166

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9066 -113.0903 -110.6455 -2.3162 -9.4243 2.8446

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