GENERAL INFO

Title: 000193643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -959.183995910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6701 6.8719 -0.2700 6.9098

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3484 -101.4748 -98.9718 -6.5862 1.8895 -0.7858

JOB |

Energies

Energy Value Units
SCF Done: -959.183990786 Eh
Zero-point correction 0.131824 Eh
Thermal correction to Energy 0.146909 Eh
Thermal correction to Enthalpy 0.147853 Eh
Thermal correction to Gibbs Free Energy 0.089165 Eh
Sum of electronic and zero-point Energies -959.052167 Eh
Sum of electronic and thermal Energies -959.037082 Eh
Sum of electronic and thermal Enthalpies -959.036138 Eh
Sum of electronic and thermal Free Energies -959.094826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5054 6.8849 0.2935 6.9097

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7894 -100.9893 -98.8149 6.4117 1.4716 1.1726

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