GENERAL INFO

Title: 000144943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 N 6 O 8
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: -1084.68962789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1527 -0.0543 -6.4535 6.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2450 -114.7311 -104.4897 0.7250 -8.7648 0.8392

JOB |

Energies

Energy Value Units
SCF Done: -1084.68963397 Eh
Zero-point correction 0.146321 Eh
Thermal correction to Energy 0.162748 Eh
Thermal correction to Enthalpy 0.163692 Eh
Thermal correction to Gibbs Free Energy 0.100499 Eh
Sum of electronic and zero-point Energies -1084.543313 Eh
Sum of electronic and thermal Energies -1084.526886 Eh
Sum of electronic and thermal Enthalpies -1084.525942 Eh
Sum of electronic and thermal Free Energies -1084.589135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0512 -0.0019 -6.3689 6.4551

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7893 -114.6702 -100.3112 0.0187 -4.3211 -0.0128

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