GENERAL INFO

Title: 000001839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 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: -751.114756000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7268 -3.1319 0.0117 8.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7811 -74.7049 -80.9388 31.9652 0.0478 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -751.114751999 Eh
Zero-point correction 0.132552 Eh
Thermal correction to Energy 0.145638 Eh
Thermal correction to Enthalpy 0.146582 Eh
Thermal correction to Gibbs Free Energy 0.090928 Eh
Sum of electronic and zero-point Energies -750.982200 Eh
Sum of electronic and thermal Energies -750.969114 Eh
Sum of electronic and thermal Enthalpies -750.968170 Eh
Sum of electronic and thermal Free Energies -751.023824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7852 -2.9837 0.0117 8.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2694 -76.1705 -80.9388 31.7605 0.0397 -0.0026

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