GENERAL INFO

Title: 000088412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56502
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: -515.054604622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3932 -3.5342 -2.7100 4.4709

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4544 -60.5987 -59.6608 -3.7638 -1.5655 -0.8670

JOB |

Energies

Energy Value Units
SCF Done: -515.054600568 Eh
Zero-point correction 0.170066 Eh
Thermal correction to Energy 0.181723 Eh
Thermal correction to Enthalpy 0.182667 Eh
Thermal correction to Gibbs Free Energy 0.130035 Eh
Sum of electronic and zero-point Energies -514.884535 Eh
Sum of electronic and thermal Energies -514.872878 Eh
Sum of electronic and thermal Enthalpies -514.871934 Eh
Sum of electronic and thermal Free Energies -514.924565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1007 -4.4592 -0.3078 4.4709

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0504 -62.3309 -59.0119 4.2502 0.9928 0.1930

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