GENERAL INFO

Title: 000189054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 5 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -995.963823781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3077 3.7783 -1.7319 10.1935

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0809 -102.2033 -102.9749 -16.9320 11.3395 -4.4426

JOB |

Energies

Energy Value Units
SCF Done: -995.963828073 Eh
Zero-point correction 0.180968 Eh
Thermal correction to Energy 0.197885 Eh
Thermal correction to Enthalpy 0.198829 Eh
Thermal correction to Gibbs Free Energy 0.133351 Eh
Sum of electronic and zero-point Energies -995.782861 Eh
Sum of electronic and thermal Energies -995.765943 Eh
Sum of electronic and thermal Enthalpies -995.764999 Eh
Sum of electronic and thermal Free Energies -995.830477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7159 -0.5734 2.9748 10.1773

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6202 -108.3527 -100.3539 5.1621 -16.8408 -0.5278

Report data Creative Commons License
This HTML file Creative Commons License