GENERAL INFO

Title: 000237557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144392
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: -513.863060398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7523 -1.3025 0.1081 2.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9878 -75.9618 -56.4453 -6.3034 -1.1772 0.0445

JOB |

Energies

Energy Value Units
SCF Done: -513.863057770 Eh
Zero-point correction 0.149154 Eh
Thermal correction to Energy 0.159093 Eh
Thermal correction to Enthalpy 0.160037 Eh
Thermal correction to Gibbs Free Energy 0.112991 Eh
Sum of electronic and zero-point Energies -513.713904 Eh
Sum of electronic and thermal Energies -513.703965 Eh
Sum of electronic and thermal Enthalpies -513.703021 Eh
Sum of electronic and thermal Free Energies -513.750067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7367 1.3246 0.0895 2.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1631 -76.0820 -56.4478 -6.1430 1.2733 0.2431

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