GENERAL INFO

Title: 000132287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 4 O 4
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: -752.281731218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7723 3.0188 2.8052 4.4859

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2054 -87.0743 -78.6678 16.2657 -1.1084 0.2036

JOB |

Energies

Energy Value Units
SCF Done: -752.281730899 Eh
Zero-point correction 0.155714 Eh
Thermal correction to Energy 0.168900 Eh
Thermal correction to Enthalpy 0.169844 Eh
Thermal correction to Gibbs Free Energy 0.114517 Eh
Sum of electronic and zero-point Energies -752.126017 Eh
Sum of electronic and thermal Energies -752.112831 Eh
Sum of electronic and thermal Enthalpies -752.111887 Eh
Sum of electronic and thermal Free Energies -752.167214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0371 -2.9046 2.7455 4.4860

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1460 -85.0969 -79.6710 17.4053 -0.0807 -0.3534

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