GENERAL INFO

Title: 000025579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17495
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: -900.301437871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9560 -2.6540 1.4693 5.8107

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3495 -92.9596 -93.6102 12.9771 -5.7601 0.6000

JOB |

Energies

Energy Value Units
SCF Done: -900.301415046 Eh
Zero-point correction 0.130478 Eh
Thermal correction to Energy 0.146010 Eh
Thermal correction to Enthalpy 0.146954 Eh
Thermal correction to Gibbs Free Energy 0.084126 Eh
Sum of electronic and zero-point Energies -900.170937 Eh
Sum of electronic and thermal Energies -900.155406 Eh
Sum of electronic and thermal Enthalpies -900.154461 Eh
Sum of electronic and thermal Free Energies -900.217289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0639 -2.8355 -0.2867 5.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4653 -94.5156 -92.9911 -13.6958 -0.1347 -0.0235

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