GENERAL INFO

Title: 000194613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 1 O 4
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: -588.974469820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0927 2.0445 -0.4537 2.0963

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4464 -60.2688 -64.8035 0.9534 -2.5352 -5.0261

JOB |

Energies

Energy Value Units
SCF Done: -588.974481635 Eh
Zero-point correction 0.150885 Eh
Thermal correction to Energy 0.163116 Eh
Thermal correction to Enthalpy 0.164060 Eh
Thermal correction to Gibbs Free Energy 0.110365 Eh
Sum of electronic and zero-point Energies -588.823597 Eh
Sum of electronic and thermal Energies -588.811366 Eh
Sum of electronic and thermal Enthalpies -588.810421 Eh
Sum of electronic and thermal Free Energies -588.864116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0138 -2.0803 -0.2569 2.0962

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7624 -57.4549 -67.3075 -1.0167 1.9146 -2.7027

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