GENERAL INFO

Title: 000187340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111696
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: -514.990726780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8020 -1.6934 1.4159 3.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3536 -55.0649 -61.0543 -2.1402 -11.7241 -3.3704

JOB |

Energies

Energy Value Units
SCF Done: -514.990739197 Eh
Zero-point correction 0.170295 Eh
Thermal correction to Energy 0.181676 Eh
Thermal correction to Enthalpy 0.182620 Eh
Thermal correction to Gibbs Free Energy 0.131485 Eh
Sum of electronic and zero-point Energies -514.820444 Eh
Sum of electronic and thermal Energies -514.809063 Eh
Sum of electronic and thermal Enthalpies -514.808119 Eh
Sum of electronic and thermal Free Energies -514.859254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6329 0.9601 -2.2072 3.5673

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5203 -62.2057 -56.1387 9.2352 7.9937 -4.3226

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