GENERAL INFO

Title: 000036618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 N 3 O 1
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: -316.988448177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4559 3.4412 -0.1930 3.7415

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6603 -31.4240 -33.0278 0.0411 1.1835 -0.1245

JOB |

Energies

Energy Value Units
SCF Done: -316.988444436 Eh
Zero-point correction 0.056824 Eh
Thermal correction to Energy 0.063242 Eh
Thermal correction to Enthalpy 0.064187 Eh
Thermal correction to Gibbs Free Energy 0.026711 Eh
Sum of electronic and zero-point Energies -316.931621 Eh
Sum of electronic and thermal Energies -316.925202 Eh
Sum of electronic and thermal Enthalpies -316.924258 Eh
Sum of electronic and thermal Free Energies -316.961733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5458 3.4072 0.0001 3.7415

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0633 -32.1843 -32.9351 0.0683 -0.0004 0.0003

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