GENERAL INFO

Title: 000134347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108417
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: -513.829857070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3769 -0.4075 2.8012 4.4064

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7813 -57.0794 -64.0600 -3.2765 3.5823 -0.7611

JOB |

Energies

Energy Value Units
SCF Done: -513.829862135 Eh
Zero-point correction 0.147059 Eh
Thermal correction to Energy 0.158617 Eh
Thermal correction to Enthalpy 0.159561 Eh
Thermal correction to Gibbs Free Energy 0.106954 Eh
Sum of electronic and zero-point Energies -513.682803 Eh
Sum of electronic and thermal Energies -513.671245 Eh
Sum of electronic and thermal Enthalpies -513.670301 Eh
Sum of electronic and thermal Free Energies -513.722908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7225 -2.2715 0.6335 4.4066

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0299 -63.2707 -55.9646 1.9721 -0.7455 0.9524

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