GENERAL INFO

Title: 000236335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11NO3
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: -515.036546503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0430 -2.1366 -3.1508 4.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1215 -53.5125 -61.1694 -1.3543 2.3691 3.9611

JOB |

Energies

Energy Value Units
SCF Done: -515.036516006 Eh
Zero-point correction 0.169707 Eh
Thermal correction to Energy 0.180968 Eh
Thermal correction to Enthalpy 0.181912 Eh
Thermal correction to Gibbs Free Energy 0.131621 Eh
Sum of electronic and zero-point Energies -514.866809 Eh
Sum of electronic and thermal Energies -514.855548 Eh
Sum of electronic and thermal Enthalpies -514.854604 Eh
Sum of electronic and thermal Free Energies -514.904895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6624 -2.7798 2.8588 4.3201

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8834 -53.6286 -61.5274 -3.1815 2.3209 -2.6684

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