GENERAL INFO

Title: 000236999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9N3O2
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: -510.027632042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7339 -0.3380 1.3408 1.5654

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8070 -67.5557 -58.0020 -2.2394 17.4919 -2.8425

JOB |

Energies

Energy Value Units
SCF Done: -510.027666753 Eh
Zero-point correction 0.149266 Eh
Thermal correction to Energy 0.160015 Eh
Thermal correction to Enthalpy 0.160960 Eh
Thermal correction to Gibbs Free Energy 0.110964 Eh
Sum of electronic and zero-point Energies -509.878401 Eh
Sum of electronic and thermal Energies -509.867651 Eh
Sum of electronic and thermal Enthalpies -509.866707 Eh
Sum of electronic and thermal Free Energies -509.916702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9109 0.2816 -1.2420 1.5657

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.5424 -67.6171 -62.0241 2.1305 -13.8104 -2.5844

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