GENERAL INFO

Title: 000134157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67919
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: -513.833837652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2499 -3.0419 -3.0068 4.8328

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1579 -60.6178 -57.3159 -7.4907 9.3930 -0.3357

JOB |

Energies

Energy Value Units
SCF Done: -513.833822222 Eh
Zero-point correction 0.147417 Eh
Thermal correction to Energy 0.158133 Eh
Thermal correction to Enthalpy 0.159077 Eh
Thermal correction to Gibbs Free Energy 0.109851 Eh
Sum of electronic and zero-point Energies -513.686405 Eh
Sum of electronic and thermal Energies -513.675689 Eh
Sum of electronic and thermal Enthalpies -513.674745 Eh
Sum of electronic and thermal Free Energies -513.723971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0083 3.5895 -2.5372 4.8328

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8346 -62.3612 -58.4092 -7.3700 -10.4389 -1.4404

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