GENERAL INFO

Title: 000196474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 3 O 6
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: -1003.31687555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8481 2.3820 3.5316 5.1243

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1461 -104.4706 -106.7068 -10.0984 -15.4482 4.9740

JOB |

Energies

Energy Value Units
SCF Done: -1003.31694099 Eh
Zero-point correction 0.240268 Eh
Thermal correction to Energy 0.259120 Eh
Thermal correction to Enthalpy 0.260064 Eh
Thermal correction to Gibbs Free Energy 0.188764 Eh
Sum of electronic and zero-point Energies -1003.076673 Eh
Sum of electronic and thermal Energies -1003.057821 Eh
Sum of electronic and thermal Enthalpies -1003.056877 Eh
Sum of electronic and thermal Free Energies -1003.128177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8697 3.1140 -2.8855 5.1243

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8851 -101.5267 -110.1506 12.6094 -14.3096 -4.0404

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