GENERAL INFO

Title: 000272720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9NO3
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: -513.839569558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2625 -4.3656 1.1323 4.6834

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7526 -59.3396 -59.1653 3.8182 -0.8717 -0.8826

JOB |

Energies

Energy Value Units
SCF Done: -513.839588413 Eh
Zero-point correction 0.146610 Eh
Thermal correction to Energy 0.157800 Eh
Thermal correction to Enthalpy 0.158744 Eh
Thermal correction to Gibbs Free Energy 0.107936 Eh
Sum of electronic and zero-point Energies -513.692978 Eh
Sum of electronic and thermal Energies -513.681789 Eh
Sum of electronic and thermal Enthalpies -513.680844 Eh
Sum of electronic and thermal Free Energies -513.731653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0254 -4.5696 0.0043 4.6832

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3358 -59.5004 -59.6070 -3.7137 0.0574 0.0022

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