GENERAL INFO

Title: 000111207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -590.170677808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3171 2.6153 0.0956 2.6362

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8775 -64.2413 -67.0685 -5.1445 -3.4994 -1.0296

JOB |

Energies

Energy Value Units
SCF Done: -590.170683734 Eh
Zero-point correction 0.173163 Eh
Thermal correction to Energy 0.186453 Eh
Thermal correction to Enthalpy 0.187398 Eh
Thermal correction to Gibbs Free Energy 0.132062 Eh
Sum of electronic and zero-point Energies -589.997521 Eh
Sum of electronic and thermal Energies -589.984230 Eh
Sum of electronic and thermal Enthalpies -589.983286 Eh
Sum of electronic and thermal Free Energies -590.038622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3241 -2.5514 0.5796 2.6364

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7679 -63.7531 -67.5352 -4.5279 4.0449 0.5074

Report data Creative Commons License
This HTML file Creative Commons License