GENERAL INFO

Title: 000176939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108246
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: -485.400047682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4633 2.9924 -0.2146 9.9274

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0806 -52.2613 -51.4355 6.7545 0.2550 -1.4228

JOB |

Energies

Energy Value Units
SCF Done: -485.400051397 Eh
Zero-point correction 0.081933 Eh
Thermal correction to Energy 0.090686 Eh
Thermal correction to Enthalpy 0.091630 Eh
Thermal correction to Gibbs Free Energy 0.047685 Eh
Sum of electronic and zero-point Energies -485.318118 Eh
Sum of electronic and thermal Energies -485.309366 Eh
Sum of electronic and thermal Enthalpies -485.308421 Eh
Sum of electronic and thermal Free Energies -485.352366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5321 -2.7535 0.3340 9.9275

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7501 -52.7320 -51.3636 -6.4392 0.0172 -1.4621

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