GENERAL INFO

Title: 000029485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 N 4 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: -673.749251433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9590 3.6827 0.0022 7.8733

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1758 -83.1501 -64.9141 -7.6927 0.0016 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -673.749254274 Eh
Zero-point correction 0.098789 Eh
Thermal correction to Energy 0.108714 Eh
Thermal correction to Enthalpy 0.109658 Eh
Thermal correction to Gibbs Free Energy 0.062108 Eh
Sum of electronic and zero-point Energies -673.650465 Eh
Sum of electronic and thermal Energies -673.640541 Eh
Sum of electronic and thermal Enthalpies -673.639597 Eh
Sum of electronic and thermal Free Energies -673.687146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4424 2.5702 -0.0022 7.8737

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6606 -85.1560 -64.9144 4.3950 0.0025 0.0026

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