GENERAL INFO

Title: 000239787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2H3N3O
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: -317.054594953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5844 3.0103 0.0089 4.6808

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.4474 -37.3557 -35.7842 5.2813 0.0064 -0.0248

JOB |

Energies

Energy Value Units
SCF Done: -317.054596780 Eh
Zero-point correction 0.060242 Eh
Thermal correction to Energy 0.065352 Eh
Thermal correction to Enthalpy 0.066296 Eh
Thermal correction to Gibbs Free Energy 0.032127 Eh
Sum of electronic and zero-point Energies -316.994354 Eh
Sum of electronic and thermal Energies -316.989244 Eh
Sum of electronic and thermal Enthalpies -316.988300 Eh
Sum of electronic and thermal Free Energies -317.022470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3848 -3.2331 0.0012 4.6808

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.4108 -38.3304 -35.7841 4.8795 0.0048 0.0181

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