GENERAL INFO

Title: 000186610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112368
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: -673.830022092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4731 -4.6341 0.1617 4.6610

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3828 -64.0109 -67.5090 4.8429 1.0037 -0.5729

JOB |

Energies

Energy Value Units
SCF Done: -673.829995262 Eh
Zero-point correction 0.100209 Eh
Thermal correction to Energy 0.110153 Eh
Thermal correction to Enthalpy 0.111097 Eh
Thermal correction to Gibbs Free Energy 0.064717 Eh
Sum of electronic and zero-point Energies -673.729786 Eh
Sum of electronic and thermal Energies -673.719843 Eh
Sum of electronic and thermal Enthalpies -673.718899 Eh
Sum of electronic and thermal Free Energies -673.765278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9121 4.5706 0.0036 4.6608

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2168 -66.1258 -67.4827 7.3234 -0.0011 0.0091

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