GENERAL INFO

Title: 000061250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -476.852745895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0574 -0.6441 -0.0222 4.1082

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5039 -58.3784 -52.4386 -1.4091 -0.0969 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -476.852745963 Eh
Zero-point correction 0.163300 Eh
Thermal correction to Energy 0.174063 Eh
Thermal correction to Enthalpy 0.175007 Eh
Thermal correction to Gibbs Free Energy 0.125702 Eh
Sum of electronic and zero-point Energies -476.689446 Eh
Sum of electronic and thermal Energies -476.678683 Eh
Sum of electronic and thermal Enthalpies -476.677739 Eh
Sum of electronic and thermal Free Energies -476.727044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0597 0.6299 0.0048 4.1082

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2431 -58.3729 -52.4379 1.4543 0.0082 -0.0009

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