GENERAL INFO

Title: 000245266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148587
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: -513.736497768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7906 3.9815 -0.1178 4.0610

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8165 -58.1413 -57.3806 0.0570 9.5612 0.3751

JOB |

Energies

Energy Value Units
SCF Done: -513.736475297 Eh
Zero-point correction 0.148647 Eh
Thermal correction to Energy 0.158221 Eh
Thermal correction to Enthalpy 0.159165 Eh
Thermal correction to Gibbs Free Energy 0.111875 Eh
Sum of electronic and zero-point Energies -513.587828 Eh
Sum of electronic and thermal Energies -513.578255 Eh
Sum of electronic and thermal Enthalpies -513.577310 Eh
Sum of electronic and thermal Free Energies -513.624600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9371 3.6210 1.5819 4.0611

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8001 -58.1393 -54.6437 0.8009 1.9955 -1.5347

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