GENERAL INFO

Title: 000021364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 1 O 6
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: -891.410607364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8168 -4.2001 0.8149 5.1225

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0241 -105.0732 -100.2679 -4.4034 -10.1991 -5.4003

JOB |

Energies

Energy Value Units
SCF Done: -891.410629716 Eh
Zero-point correction 0.181258 Eh
Thermal correction to Energy 0.198016 Eh
Thermal correction to Enthalpy 0.198961 Eh
Thermal correction to Gibbs Free Energy 0.134720 Eh
Sum of electronic and zero-point Energies -891.229372 Eh
Sum of electronic and thermal Energies -891.212613 Eh
Sum of electronic and thermal Enthalpies -891.211669 Eh
Sum of electronic and thermal Free Energies -891.275910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7486 -3.9936 1.6544 5.1226

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3296 -107.3257 -99.3150 -5.9523 -8.4341 -4.1248

Report data Creative Commons License
This HTML file Creative Commons License