GENERAL INFO

Title: 000116378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93575
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: -553.121412302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3317 -0.0435 -0.0351 2.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5731 -61.0574 -69.1106 -0.1154 -12.1868 -0.1562

JOB |

Energies

Energy Value Units
SCF Done: -553.121418158 Eh
Zero-point correction 0.176374 Eh
Thermal correction to Energy 0.187826 Eh
Thermal correction to Enthalpy 0.188770 Eh
Thermal correction to Gibbs Free Energy 0.139264 Eh
Sum of electronic and zero-point Energies -552.945044 Eh
Sum of electronic and thermal Energies -552.933593 Eh
Sum of electronic and thermal Enthalpies -552.932648 Eh
Sum of electronic and thermal Free Energies -552.982154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3248 0.1127 0.1521 2.3325

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3423 -61.0846 -70.3408 -0.5785 -12.3202 -0.5666

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