GENERAL INFO

Title: 000043970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29017
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: -527.606426522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2941 -2.2799 -0.0001 5.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1719 -57.1583 -50.0619 -1.1680 -0.0002 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -527.606425572 Eh
Zero-point correction 0.105464 Eh
Thermal correction to Energy 0.115206 Eh
Thermal correction to Enthalpy 0.116150 Eh
Thermal correction to Gibbs Free Energy 0.068759 Eh
Sum of electronic and zero-point Energies -527.500961 Eh
Sum of electronic and thermal Energies -527.491220 Eh
Sum of electronic and thermal Enthalpies -527.490276 Eh
Sum of electronic and thermal Free Energies -527.537667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2860 -2.2986 0.0002 5.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9565 -57.2507 -50.0619 1.4232 -0.0005 -0.0013

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