GENERAL INFO

Title: 000069074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 N 3 O 7
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: -957.970206736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1430 -0.0002 1.9550 2.2646

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8041 -113.3685 -93.3052 -0.0005 3.8932 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -957.970206442 Eh
Zero-point correction 0.109887 Eh
Thermal correction to Energy 0.124399 Eh
Thermal correction to Enthalpy 0.125343 Eh
Thermal correction to Gibbs Free Energy 0.066730 Eh
Sum of electronic and zero-point Energies -957.860320 Eh
Sum of electronic and thermal Energies -957.845808 Eh
Sum of electronic and thermal Enthalpies -957.844864 Eh
Sum of electronic and thermal Free Energies -957.903477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0965 0.0003 -1.9814 2.2646

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6313 -113.3684 -93.5655 0.0004 -4.5569 -0.0009

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