GENERAL INFO

Title: 000153453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 2 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: -832.332492371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4011 -0.7679 -0.5031 2.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6144 -79.8450 -93.6562 9.7816 -1.5746 5.5316

JOB |

Energies

Energy Value Units
SCF Done: -832.332481317 Eh
Zero-point correction 0.166681 Eh
Thermal correction to Energy 0.180517 Eh
Thermal correction to Enthalpy 0.181461 Eh
Thermal correction to Gibbs Free Energy 0.125166 Eh
Sum of electronic and zero-point Energies -832.165800 Eh
Sum of electronic and thermal Energies -832.151964 Eh
Sum of electronic and thermal Enthalpies -832.151020 Eh
Sum of electronic and thermal Free Energies -832.207315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3982 -0.7490 -0.5436 2.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4812 -79.8370 -94.2946 9.7767 -2.4785 5.1767

Report data Creative Commons License
This HTML file Creative Commons License