GENERAL INFO

Title: 000018189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15657
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: -515.057938023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7350 -3.5351 -3.5597 5.0704

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6714 -61.1014 -59.8259 3.0813 4.3701 -4.9022

JOB |

Energies

Energy Value Units
SCF Done: -515.057930256 Eh
Zero-point correction 0.170111 Eh
Thermal correction to Energy 0.181869 Eh
Thermal correction to Enthalpy 0.182813 Eh
Thermal correction to Gibbs Free Energy 0.129084 Eh
Sum of electronic and zero-point Energies -514.887819 Eh
Sum of electronic and thermal Energies -514.876061 Eh
Sum of electronic and thermal Enthalpies -514.875117 Eh
Sum of electronic and thermal Free Energies -514.928846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5662 3.4013 3.7176 5.0705

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3411 -60.9938 -60.7040 -2.8620 -4.4884 -5.3164

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