GENERAL INFO

Title: 000066122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 N 4 O 5
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: -863.142543616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2980 -5.3240 -0.0647 6.8427

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3875 -86.8700 -88.3633 7.7214 0.2784 0.0425

JOB |

Energies

Energy Value Units
SCF Done: -863.142542886 Eh
Zero-point correction 0.122239 Eh
Thermal correction to Energy 0.134275 Eh
Thermal correction to Enthalpy 0.135219 Eh
Thermal correction to Gibbs Free Energy 0.082809 Eh
Sum of electronic and zero-point Energies -863.020304 Eh
Sum of electronic and thermal Energies -863.008268 Eh
Sum of electronic and thermal Enthalpies -863.007324 Eh
Sum of electronic and thermal Free Energies -863.059734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2751 5.3427 0.0452 6.8427

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1598 -86.6293 -88.3620 -7.6338 -0.1757 0.0947

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