GENERAL INFO

Title: 000189977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 N 4 O 3
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: -599.988826624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3094 4.1429 -0.2221 4.1604

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2432 -59.0098 -63.1805 3.4377 -0.5609 -0.1283

JOB |

Energies

Energy Value Units
SCF Done: -599.988816050 Eh
Zero-point correction 0.120194 Eh
Thermal correction to Energy 0.130636 Eh
Thermal correction to Enthalpy 0.131580 Eh
Thermal correction to Gibbs Free Energy 0.084775 Eh
Sum of electronic and zero-point Energies -599.868622 Eh
Sum of electronic and thermal Energies -599.858180 Eh
Sum of electronic and thermal Enthalpies -599.857236 Eh
Sum of electronic and thermal Free Energies -599.904041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2744 4.1512 -0.0164 4.1603

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2188 -60.1156 -63.1518 -3.6097 -0.0167 -0.0330

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