GENERAL INFO

Title: 000193275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116119
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: -317.062872570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1271 -4.7449 -0.0016 5.1999

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6011 -34.1470 -36.0348 2.7225 0.0023 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -317.062872340 Eh
Zero-point correction 0.058917 Eh
Thermal correction to Energy 0.065031 Eh
Thermal correction to Enthalpy 0.065975 Eh
Thermal correction to Gibbs Free Energy 0.029234 Eh
Sum of electronic and zero-point Energies -317.003955 Eh
Sum of electronic and thermal Energies -316.997842 Eh
Sum of electronic and thermal Enthalpies -316.996897 Eh
Sum of electronic and thermal Free Energies -317.033638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2294 -4.6977 0.0004 5.1999

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.0427 -34.3565 -36.0347 -2.0119 0.0016 -0.0004

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