GENERAL INFO

Title: 000046655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30946
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: -476.902475945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4740 -1.8035 0.0093 1.8648

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9216 -62.7451 -51.1174 -2.1870 -0.0317 0.1317

JOB |

Energies

Energy Value Units
SCF Done: -476.902474938 Eh
Zero-point correction 0.162708 Eh
Thermal correction to Energy 0.173533 Eh
Thermal correction to Enthalpy 0.174477 Eh
Thermal correction to Gibbs Free Energy 0.124738 Eh
Sum of electronic and zero-point Energies -476.739766 Eh
Sum of electronic and thermal Energies -476.728942 Eh
Sum of electronic and thermal Enthalpies -476.727998 Eh
Sum of electronic and thermal Free Energies -476.777737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4641 -1.8061 0.0008 1.8648

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9104 -62.7858 -51.1164 -2.0650 -0.0472 0.0713

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