GENERAL INFO

Title: 000139190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 N 4 O 7
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: -900.232184770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9109 1.2024 -2.4078 3.3007

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3854 -91.8354 -83.2666 -10.6740 -9.2585 2.2041

JOB |

Energies

Energy Value Units
SCF Done: -900.232199910 Eh
Zero-point correction 0.128180 Eh
Thermal correction to Energy 0.143929 Eh
Thermal correction to Enthalpy 0.144873 Eh
Thermal correction to Gibbs Free Energy 0.081800 Eh
Sum of electronic and zero-point Energies -900.104020 Eh
Sum of electronic and thermal Energies -900.088271 Eh
Sum of electronic and thermal Enthalpies -900.087327 Eh
Sum of electronic and thermal Free Energies -900.150400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2427 1.6431 1.7790 3.3007

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4042 -94.0625 -81.0558 8.8421 -8.7817 -0.5151

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