GENERAL INFO

Title: 000088505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -778.159865627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8607 0.9455 -1.0255 7.9835

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1818 -95.1899 -85.8602 2.5845 -1.5262 1.5563

JOB |

Energies

Energy Value Units
SCF Done: -778.159882284 Eh
Zero-point correction 0.171201 Eh
Thermal correction to Energy 0.185953 Eh
Thermal correction to Enthalpy 0.186897 Eh
Thermal correction to Gibbs Free Energy 0.128326 Eh
Sum of electronic and zero-point Energies -777.988681 Eh
Sum of electronic and thermal Energies -777.973929 Eh
Sum of electronic and thermal Enthalpies -777.972985 Eh
Sum of electronic and thermal Free Energies -778.031556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9103 0.8710 0.6341 7.9833

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4788 -95.4404 -85.9583 -2.4435 -0.3489 -1.1646

Report data Creative Commons License
This HTML file Creative Commons License