GENERAL INFO

Title: 000299803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11NO3
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: -514.976693188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7660 1.5214 -0.4602 2.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9908 -57.4844 -65.9431 3.3523 -6.1039 1.1539

JOB |

Energies

Energy Value Units
SCF Done: -514.976680629 Eh
Zero-point correction 0.171270 Eh
Thermal correction to Energy 0.180563 Eh
Thermal correction to Enthalpy 0.181507 Eh
Thermal correction to Gibbs Free Energy 0.137082 Eh
Sum of electronic and zero-point Energies -514.805411 Eh
Sum of electronic and thermal Energies -514.796118 Eh
Sum of electronic and thermal Enthalpies -514.795174 Eh
Sum of electronic and thermal Free Energies -514.839599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7262 1.3481 -0.9210 2.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8762 -57.8496 -65.9883 1.3248 -6.6976 -1.2766

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