GENERAL INFO

Title: 000152239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -549.237226408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0258 -1.9148 -4.1056 4.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7054 -68.0303 -69.2853 -8.6749 13.7675 8.1260

JOB |

Energies

Energy Value Units
SCF Done: -549.237220948 Eh
Zero-point correction 0.111598 Eh
Thermal correction to Energy 0.121391 Eh
Thermal correction to Enthalpy 0.122335 Eh
Thermal correction to Gibbs Free Energy 0.075605 Eh
Sum of electronic and zero-point Energies -549.125623 Eh
Sum of electronic and thermal Energies -549.115830 Eh
Sum of electronic and thermal Enthalpies -549.114886 Eh
Sum of electronic and thermal Free Energies -549.161616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5618 -1.3605 2.0562 4.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3197 -65.7477 -61.3687 4.0059 0.1559 -5.4634

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