GENERAL INFO

Title: 000130818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 2 N 4 O 6
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: -975.076792714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3848 -1.9337 -0.0453 2.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5829 -121.2111 -96.0578 2.8617 -0.3194 -1.1780

JOB |

Energies

Energy Value Units
SCF Done: -975.076782501 Eh
Zero-point correction 0.106109 Eh
Thermal correction to Energy 0.121813 Eh
Thermal correction to Enthalpy 0.122757 Eh
Thermal correction to Gibbs Free Energy 0.059976 Eh
Sum of electronic and zero-point Energies -974.970674 Eh
Sum of electronic and thermal Energies -974.954969 Eh
Sum of electronic and thermal Enthalpies -974.954025 Eh
Sum of electronic and thermal Free Energies -975.016806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2716 -2.0103 -0.0002 2.3787

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6885 -120.8951 -96.0493 -2.6113 -1.2719 0.0847

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