GENERAL INFO

Title: 000130137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 1 O 3
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: -515.011190270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7362 -2.2518 -1.8594 4.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6698 -60.8369 -60.6900 -1.0269 -1.3403 1.8922

JOB |

Energies

Energy Value Units
SCF Done: -515.011208988 Eh
Zero-point correction 0.170822 Eh
Thermal correction to Energy 0.181355 Eh
Thermal correction to Enthalpy 0.182299 Eh
Thermal correction to Gibbs Free Energy 0.134001 Eh
Sum of electronic and zero-point Energies -514.840387 Eh
Sum of electronic and thermal Energies -514.829854 Eh
Sum of electronic and thermal Enthalpies -514.828910 Eh
Sum of electronic and thermal Free Energies -514.877208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7480 -1.5272 -2.4711 4.7420

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3359 -61.9904 -60.0181 -0.0978 -1.6121 1.2920

Report data Creative Commons License
This HTML file Creative Commons License