GENERAL INFO

Title: 000160603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102001
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: -515.013501210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4153 3.2717 1.3660 3.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0541 -57.4294 -61.2813 -1.1645 -8.3218 -1.2552

JOB |

Energies

Energy Value Units
SCF Done: -515.013502796 Eh
Zero-point correction 0.168509 Eh
Thermal correction to Energy 0.180465 Eh
Thermal correction to Enthalpy 0.181409 Eh
Thermal correction to Gibbs Free Energy 0.129078 Eh
Sum of electronic and zero-point Energies -514.844994 Eh
Sum of electronic and thermal Energies -514.833038 Eh
Sum of electronic and thermal Enthalpies -514.832094 Eh
Sum of electronic and thermal Free Energies -514.884425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3856 -3.2369 1.4545 3.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1401 -57.4558 -61.3891 -0.7394 8.2758 1.2101

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