GENERAL INFO

Title: 000026311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 N 4 O 3
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: -561.905250764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6850 3.6494 0.0078 3.7132

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3081 -58.7017 -57.2017 22.2718 0.0169 0.0146

JOB |

Energies

Energy Value Units
SCF Done: -561.905271217 Eh
Zero-point correction 0.111949 Eh
Thermal correction to Energy 0.121678 Eh
Thermal correction to Enthalpy 0.122622 Eh
Thermal correction to Gibbs Free Energy 0.076725 Eh
Sum of electronic and zero-point Energies -561.793322 Eh
Sum of electronic and thermal Energies -561.783593 Eh
Sum of electronic and thermal Enthalpies -561.782649 Eh
Sum of electronic and thermal Free Energies -561.828547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4185 -3.6896 -0.0078 3.7132

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0720 -61.9828 -57.2018 -22.0419 -0.0177 0.0142

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