GENERAL INFO

Title: 000267907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H5N5O2
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: -540.863225973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6841 -1.8798 0.0847 2.5253

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5598 -56.5661 -56.3220 -6.4185 2.0490 0.6965

JOB |

Energies

Energy Value Units
SCF Done: -540.863214986 Eh
Zero-point correction 0.105663 Eh
Thermal correction to Energy 0.114702 Eh
Thermal correction to Enthalpy 0.115646 Eh
Thermal correction to Gibbs Free Energy 0.071547 Eh
Sum of electronic and zero-point Energies -540.757552 Eh
Sum of electronic and thermal Energies -540.748513 Eh
Sum of electronic and thermal Enthalpies -540.747569 Eh
Sum of electronic and thermal Free Energies -540.791668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6292 -1.9291 0.0051 2.5250

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5057 -56.2061 -56.0319 -6.0622 0.0355 -0.0062

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