GENERAL INFO

Title: 000000456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 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: -526.543315400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6848 6.0853 -0.0001 6.1237

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.7570 -58.3398 -51.0446 -10.4705 0.0000 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -526.543311319 Eh
Zero-point correction 0.084737 Eh
Thermal correction to Energy 0.092896 Eh
Thermal correction to Enthalpy 0.093841 Eh
Thermal correction to Gibbs Free Energy 0.051303 Eh
Sum of electronic and zero-point Energies -526.458575 Eh
Sum of electronic and thermal Energies -526.450415 Eh
Sum of electronic and thermal Enthalpies -526.449471 Eh
Sum of electronic and thermal Free Energies -526.492008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4845 -6.1045 -0.0001 6.1237

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0713 -59.3184 -51.0446 -9.5761 0.0001 -0.0028

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