GENERAL INFO

Title: 000025184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 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: -488.364075910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3944 -0.5190 -0.0560 5.4196

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7703 -51.5016 -43.9490 -2.8976 0.7361 0.0620

JOB |

Energies

Energy Value Units
SCF Done: -488.364075488 Eh
Zero-point correction 0.078217 Eh
Thermal correction to Energy 0.086238 Eh
Thermal correction to Enthalpy 0.087182 Eh
Thermal correction to Gibbs Free Energy 0.044270 Eh
Sum of electronic and zero-point Energies -488.285858 Eh
Sum of electronic and thermal Energies -488.277838 Eh
Sum of electronic and thermal Enthalpies -488.276893 Eh
Sum of electronic and thermal Free Energies -488.319805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3995 -0.4654 0.0291 5.4196

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8562 -51.5698 -43.9346 2.8184 0.1486 -0.0014

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