GENERAL INFO

Title: 000038678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -513.725073576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4431 -0.5721 -0.0256 0.7241

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6580 -68.8369 -55.2395 16.8940 3.1567 0.2697

JOB |

Energies

Energy Value Units
SCF Done: -513.725078093 Eh
Zero-point correction 0.147910 Eh
Thermal correction to Energy 0.157684 Eh
Thermal correction to Enthalpy 0.158628 Eh
Thermal correction to Gibbs Free Energy 0.111580 Eh
Sum of electronic and zero-point Energies -513.577168 Eh
Sum of electronic and thermal Energies -513.567394 Eh
Sum of electronic and thermal Enthalpies -513.566450 Eh
Sum of electronic and thermal Free Energies -513.613498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4505 -0.5653 -0.0439 0.7242

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2475 -68.9887 -55.5083 -16.9024 1.0383 -2.0421

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