GENERAL INFO

Title: 000078646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52930
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: -513.850090852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8617 -3.0646 1.0755 5.8468

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4372 -60.6637 -54.8993 5.9120 -2.8722 4.3738

JOB |

Energies

Energy Value Units
SCF Done: -513.850067358 Eh
Zero-point correction 0.149428 Eh
Thermal correction to Energy 0.158708 Eh
Thermal correction to Enthalpy 0.159652 Eh
Thermal correction to Gibbs Free Energy 0.114281 Eh
Sum of electronic and zero-point Energies -513.700639 Eh
Sum of electronic and thermal Energies -513.691359 Eh
Sum of electronic and thermal Enthalpies -513.690415 Eh
Sum of electronic and thermal Free Energies -513.735786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7808 3.0877 1.3396 5.8467

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7714 -60.4646 -55.4991 6.0081 3.3297 -4.8252

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