GENERAL INFO

Title: 000080065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49881
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: -356.353410176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2495 -4.0538 1.1223 5.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5212 -39.5081 -39.9268 -2.1500 12.4802 -0.7149

JOB |

Energies

Energy Value Units
SCF Done: -356.353425697 Eh
Zero-point correction 0.088306 Eh
Thermal correction to Energy 0.095902 Eh
Thermal correction to Enthalpy 0.096846 Eh
Thermal correction to Gibbs Free Energy 0.055982 Eh
Sum of electronic and zero-point Energies -356.265120 Eh
Sum of electronic and thermal Energies -356.257524 Eh
Sum of electronic and thermal Enthalpies -356.256580 Eh
Sum of electronic and thermal Free Energies -356.297444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1047 -3.2854 2.7964 5.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4814 -38.9632 -41.4310 10.7712 6.2645 -0.0237

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