GENERAL INFO

Title: 000078632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 1 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: -738.937310819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3105 3.5106 -1.9448 4.6309

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6486 -78.9208 -83.1183 8.6698 -0.1876 2.0574

JOB |

Energies

Energy Value Units
SCF Done: -738.937300254 Eh
Zero-point correction 0.143834 Eh
Thermal correction to Energy 0.156906 Eh
Thermal correction to Enthalpy 0.157851 Eh
Thermal correction to Gibbs Free Energy 0.103294 Eh
Sum of electronic and zero-point Energies -738.793467 Eh
Sum of electronic and thermal Energies -738.780394 Eh
Sum of electronic and thermal Enthalpies -738.779450 Eh
Sum of electronic and thermal Free Energies -738.834007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9382 3.5284 -2.2892 4.6311

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5091 -76.2680 -83.9971 9.4223 -1.0646 1.7428

Report data Creative Commons License
This HTML file Creative Commons License