GENERAL INFO

Title: 000136727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 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: -356.332783429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6043 5.2569 -0.5970 7.7071

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6511 -37.0779 -41.4245 4.0553 -2.5008 -0.0517

JOB |

Energies

Energy Value Units
SCF Done: -356.332778901 Eh
Zero-point correction 0.088478 Eh
Thermal correction to Energy 0.095113 Eh
Thermal correction to Enthalpy 0.096057 Eh
Thermal correction to Gibbs Free Energy 0.057641 Eh
Sum of electronic and zero-point Energies -356.244300 Eh
Sum of electronic and thermal Energies -356.237666 Eh
Sum of electronic and thermal Enthalpies -356.236722 Eh
Sum of electronic and thermal Free Energies -356.275138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4430 5.4565 0.0096 7.7071

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0698 -37.9914 -41.2492 4.9857 -1.8973 -0.0447

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