GENERAL INFO

Title: 000192443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 5 O 5
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: -1038.68587036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2894 -1.7785 -4.3315 7.8410

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7904 -129.2325 -98.7074 -14.0013 8.4619 7.1043

JOB |

Energies

Energy Value Units
SCF Done: -1038.68578118 Eh
Zero-point correction 0.268803 Eh
Thermal correction to Energy 0.288615 Eh
Thermal correction to Enthalpy 0.289559 Eh
Thermal correction to Gibbs Free Energy 0.219870 Eh
Sum of electronic and zero-point Energies -1038.416979 Eh
Sum of electronic and thermal Energies -1038.397166 Eh
Sum of electronic and thermal Enthalpies -1038.396222 Eh
Sum of electronic and thermal Free Energies -1038.465912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8819 -2.7770 -2.5323 7.8413

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5789 -119.8568 -108.5179 -12.4745 9.7334 16.8175

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