GENERAL INFO

Title: 000138670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 N 2 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: -527.533837671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0237 -4.0182 4.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2641 -57.9883 -47.9289 -0.0567 0.0048 0.2412

JOB |

Energies

Energy Value Units
SCF Done: -527.533834779 Eh
Zero-point correction 0.106219 Eh
Thermal correction to Energy 0.113879 Eh
Thermal correction to Enthalpy 0.114823 Eh
Thermal correction to Gibbs Free Energy 0.072293 Eh
Sum of electronic and zero-point Energies -527.427616 Eh
Sum of electronic and thermal Energies -527.419956 Eh
Sum of electronic and thermal Enthalpies -527.419012 Eh
Sum of electronic and thermal Free Energies -527.461542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.1533 4.0153 4.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2642 -57.9883 -48.1234 0.0484 -0.0007 -0.1450

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