GENERAL INFO

Title: 000151907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99125
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: -515.023882337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4269 -0.4932 0.2506 0.6988

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8314 -61.2079 -57.1571 11.5903 4.9057 -4.4102

JOB |

Energies

Energy Value Units
SCF Done: -515.023868873 Eh
Zero-point correction 0.172517 Eh
Thermal correction to Energy 0.182416 Eh
Thermal correction to Enthalpy 0.183360 Eh
Thermal correction to Gibbs Free Energy 0.137357 Eh
Sum of electronic and zero-point Energies -514.851352 Eh
Sum of electronic and thermal Energies -514.841453 Eh
Sum of electronic and thermal Enthalpies -514.840509 Eh
Sum of electronic and thermal Free Energies -514.886512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4336 0.5032 0.2172 0.6988

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4601 -60.8490 -57.8749 11.2235 -5.5381 4.9020

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