GENERAL INFO

Title: 000003868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 1 O 4
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: -588.987095162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0241 0.1332 -0.2878 1.0720

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2435 -68.5379 -62.2051 -10.8783 -0.4882 -5.0414

JOB |

Energies

Energy Value Units
SCF Done: -588.987122155 Eh
Zero-point correction 0.153548 Eh
Thermal correction to Energy 0.164356 Eh
Thermal correction to Enthalpy 0.165301 Eh
Thermal correction to Gibbs Free Energy 0.114822 Eh
Sum of electronic and zero-point Energies -588.833574 Eh
Sum of electronic and thermal Energies -588.822766 Eh
Sum of electronic and thermal Enthalpies -588.821822 Eh
Sum of electronic and thermal Free Energies -588.872300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0199 0.1569 0.2892 1.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9705 -67.4139 -63.6303 10.5425 -1.7046 5.9048

Report data Creative Commons License
This HTML file Creative Commons License