GENERAL INFO

Title: 000003092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -848.268004084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7048 -3.6043 3.2556 5.5593

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1692 -99.1448 -87.7481 5.3404 -8.2365 -8.0833

JOB |

Energies

Energy Value Units
SCF Done: -848.267965912 Eh
Zero-point correction 0.154640 Eh
Thermal correction to Energy 0.168279 Eh
Thermal correction to Enthalpy 0.169223 Eh
Thermal correction to Gibbs Free Energy 0.113520 Eh
Sum of electronic and zero-point Energies -848.113326 Eh
Sum of electronic and thermal Energies -848.099687 Eh
Sum of electronic and thermal Enthalpies -848.098743 Eh
Sum of electronic and thermal Free Energies -848.154446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2761 -3.3231 3.0218 5.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5405 -99.9222 -89.0025 7.8500 -8.1249 -7.7207

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