GENERAL INFO

Title: 000152475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 7 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: -1107.48213964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4228 2.3815 5.8559 6.3358

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1562 -121.8353 -126.9543 -0.8018 -6.1794 9.5838

JOB |

Energies

Energy Value Units
SCF Done: -1107.48217541 Eh
Zero-point correction 0.223988 Eh
Thermal correction to Energy 0.243210 Eh
Thermal correction to Enthalpy 0.244154 Eh
Thermal correction to Gibbs Free Energy 0.175099 Eh
Sum of electronic and zero-point Energies -1107.258188 Eh
Sum of electronic and thermal Energies -1107.238965 Eh
Sum of electronic and thermal Enthalpies -1107.238021 Eh
Sum of electronic and thermal Free Energies -1107.307077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0468 -4.9716 3.9269 6.3356

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1836 -133.3076 -116.9975 5.9865 -2.7814 -6.3511

Report data Creative Commons License
This HTML file Creative Commons License