GENERAL INFO

Title: 000090459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57340
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: -515.032553998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1697 -1.7032 -1.2648 2.4225

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3191 -72.8978 -55.6210 -2.2263 -7.2153 5.5764

JOB |

Energies

Energy Value Units
SCF Done: -515.032549480 Eh
Zero-point correction 0.169230 Eh
Thermal correction to Energy 0.181116 Eh
Thermal correction to Enthalpy 0.182061 Eh
Thermal correction to Gibbs Free Energy 0.129134 Eh
Sum of electronic and zero-point Energies -514.863319 Eh
Sum of electronic and thermal Energies -514.851433 Eh
Sum of electronic and thermal Enthalpies -514.850489 Eh
Sum of electronic and thermal Free Energies -514.903415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8857 -1.8669 1.2644 2.4225

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8869 -71.8177 -58.1546 2.8214 -4.2234 -7.0782

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