GENERAL INFO

Title: 000191363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115188
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: -515.014993783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8622 -0.6372 2.0379 3.5709

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4719 -58.4789 -57.3672 -2.0875 -8.6924 -2.7153

JOB |

Energies

Energy Value Units
SCF Done: -515.015005241 Eh
Zero-point correction 0.170941 Eh
Thermal correction to Energy 0.181727 Eh
Thermal correction to Enthalpy 0.182671 Eh
Thermal correction to Gibbs Free Energy 0.133692 Eh
Sum of electronic and zero-point Energies -514.844064 Eh
Sum of electronic and thermal Energies -514.833278 Eh
Sum of electronic and thermal Enthalpies -514.832334 Eh
Sum of electronic and thermal Free Energies -514.881313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2099 0.2008 1.5512 3.5707

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5239 -59.2284 -54.4641 -2.9877 6.9247 3.4268

Report data Creative Commons License
This HTML file Creative Commons License