GENERAL INFO

Title: 000133204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -553.035980974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0372 -1.9310 0.0265 2.8071

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6130 -63.4253 -64.4359 -3.5455 9.8570 2.0613

JOB |

Energies

Energy Value Units
SCF Done: -553.035978879 Eh
Zero-point correction 0.177176 Eh
Thermal correction to Energy 0.187899 Eh
Thermal correction to Enthalpy 0.188844 Eh
Thermal correction to Gibbs Free Energy 0.139901 Eh
Sum of electronic and zero-point Energies -552.858802 Eh
Sum of electronic and thermal Energies -552.848080 Eh
Sum of electronic and thermal Enthalpies -552.847135 Eh
Sum of electronic and thermal Free Energies -552.896078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0200 1.9486 0.0489 2.8071

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1056 -63.4543 -64.4519 -3.7869 -9.7969 -2.0571

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