GENERAL INFO

Title: 000191726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -699.538981536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8470 2.0551 -1.0034 4.4754

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0546 -76.6508 -87.6501 -7.6971 -14.1340 -5.9782

JOB |

Energies

Energy Value Units
SCF Done: -699.538959803 Eh
Zero-point correction 0.183255 Eh
Thermal correction to Energy 0.198022 Eh
Thermal correction to Enthalpy 0.198966 Eh
Thermal correction to Gibbs Free Energy 0.138322 Eh
Sum of electronic and zero-point Energies -699.355705 Eh
Sum of electronic and thermal Energies -699.340938 Eh
Sum of electronic and thermal Enthalpies -699.339993 Eh
Sum of electronic and thermal Free Energies -699.400638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6645 -1.3108 -2.2093 4.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2544 -83.8723 -77.2562 -19.1913 5.7810 5.2064

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