GENERAL INFO

Title: 000082121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 3 O 8
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: -1151.03125929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8718 -3.5762 0.9185 9.6094

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0684 -118.5876 -127.4166 4.2678 -3.8545 10.4207

JOB |

Energies

Energy Value Units
SCF Done: -1151.03128599 Eh
Zero-point correction 0.200549 Eh
Thermal correction to Energy 0.219904 Eh
Thermal correction to Enthalpy 0.220848 Eh
Thermal correction to Gibbs Free Energy 0.149075 Eh
Sum of electronic and zero-point Energies -1150.830737 Eh
Sum of electronic and thermal Energies -1150.811382 Eh
Sum of electronic and thermal Enthalpies -1150.810438 Eh
Sum of electronic and thermal Free Energies -1150.882211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0070 -3.2739 0.7062 9.6095

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0686 -120.4673 -125.9662 4.6883 -3.1467 11.0061

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