GENERAL INFO

Title: 000157058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95233
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: -588.958051415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1587 2.2762 3.3341 4.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7241 -65.9164 -70.1106 1.9916 -7.4727 -4.8538

JOB |

Energies

Energy Value Units
SCF Done: -588.958046340 Eh
Zero-point correction 0.150249 Eh
Thermal correction to Energy 0.162798 Eh
Thermal correction to Enthalpy 0.163743 Eh
Thermal correction to Gibbs Free Energy 0.109588 Eh
Sum of electronic and zero-point Energies -588.807798 Eh
Sum of electronic and thermal Energies -588.795248 Eh
Sum of electronic and thermal Enthalpies -588.794304 Eh
Sum of electronic and thermal Free Energies -588.848459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4969 -3.2875 -2.1426 4.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9064 -69.0046 -65.7554 3.0562 9.0302 -4.2569

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