GENERAL INFO

Title: 000194087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 N 3 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: -807.795858040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3417 -0.2076 -0.0177 2.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0892 -105.4146 -81.0346 -2.4960 -0.0503 -0.5411

JOB |

Energies

Energy Value Units
SCF Done: -807.795858387 Eh
Zero-point correction 0.103750 Eh
Thermal correction to Energy 0.116381 Eh
Thermal correction to Enthalpy 0.117325 Eh
Thermal correction to Gibbs Free Energy 0.062626 Eh
Sum of electronic and zero-point Energies -807.692109 Eh
Sum of electronic and thermal Energies -807.679478 Eh
Sum of electronic and thermal Enthalpies -807.678533 Eh
Sum of electronic and thermal Free Energies -807.733232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1630 -0.9214 0.0022 2.3511

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6547 -103.6822 -81.0233 2.7964 -0.0084 -0.0055

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