GENERAL INFO

Title: 000000358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5124
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: -515.024883080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0378 3.1445 0.8189 3.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0027 -65.6900 -60.6158 -1.3637 4.6762 -4.5541

JOB |

Energies

Energy Value Units
SCF Done: -515.024908976 Eh
Zero-point correction 0.169149 Eh
Thermal correction to Energy 0.180913 Eh
Thermal correction to Enthalpy 0.181858 Eh
Thermal correction to Gibbs Free Energy 0.129680 Eh
Sum of electronic and zero-point Energies -514.855760 Eh
Sum of electronic and thermal Energies -514.843996 Eh
Sum of electronic and thermal Enthalpies -514.843051 Eh
Sum of electronic and thermal Free Energies -514.895229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3884 -2.6987 1.7682 3.2497

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8577 -68.6209 -59.0173 -0.9772 -4.4879 3.1309

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