GENERAL INFO

Title: 000089030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 N 4 O 2
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: -485.528580446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0160 1.8082 -1.5303 3.8351

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1049 -55.7789 -52.5011 6.4215 1.2912 0.5987

JOB |

Energies

Energy Value Units
SCF Done: -485.528582856 Eh
Zero-point correction 0.085800 Eh
Thermal correction to Energy 0.093596 Eh
Thermal correction to Enthalpy 0.094540 Eh
Thermal correction to Gibbs Free Energy 0.051755 Eh
Sum of electronic and zero-point Energies -485.442783 Eh
Sum of electronic and thermal Energies -485.434987 Eh
Sum of electronic and thermal Enthalpies -485.434043 Eh
Sum of electronic and thermal Free Energies -485.476828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0247 -0.6893 2.2549 3.8351

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6693 -52.6091 -55.7785 -3.5863 -5.7100 -0.7383

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