GENERAL INFO

Title: 000266440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H5N5O
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: -465.744621772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9250 -3.7987 0.0005 4.2586

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4346 -46.8944 -54.3111 -2.2232 -0.0006 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -465.744620595 Eh
Zero-point correction 0.100889 Eh
Thermal correction to Energy 0.108822 Eh
Thermal correction to Enthalpy 0.109766 Eh
Thermal correction to Gibbs Free Energy 0.068425 Eh
Sum of electronic and zero-point Energies -465.643732 Eh
Sum of electronic and thermal Energies -465.635799 Eh
Sum of electronic and thermal Enthalpies -465.634854 Eh
Sum of electronic and thermal Free Energies -465.676196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9724 -3.7744 0.0005 4.2586

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4497 -47.2979 -54.3111 -2.3219 -0.0006 0.0015

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