GENERAL INFO

Title: 000138123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70446
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: -526.311036646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1651 -4.2361 0.2723 5.9470

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9744 -53.6576 -47.9647 -6.7949 0.6951 -0.5215

JOB |

Energies

Energy Value Units
SCF Done: -526.311037495 Eh
Zero-point correction 0.083732 Eh
Thermal correction to Energy 0.091691 Eh
Thermal correction to Enthalpy 0.092635 Eh
Thermal correction to Gibbs Free Energy 0.050499 Eh
Sum of electronic and zero-point Energies -526.227306 Eh
Sum of electronic and thermal Energies -526.219346 Eh
Sum of electronic and thermal Enthalpies -526.218402 Eh
Sum of electronic and thermal Free Energies -526.260539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3928 -4.0000 0.2643 5.9470

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2961 -54.5253 -47.9752 -6.9931 0.9322 -0.3239

Report data Creative Commons License
This HTML file Creative Commons License