GENERAL INFO

Title: 000143499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -434.863843333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1425 -1.1902 -0.0033 3.3604

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4851 -60.8340 -53.4514 7.0472 0.0320 -0.0280

JOB |

Energies

Energy Value Units
SCF Done: -434.863843298 Eh
Zero-point correction 0.144445 Eh
Thermal correction to Energy 0.154136 Eh
Thermal correction to Enthalpy 0.155080 Eh
Thermal correction to Gibbs Free Energy 0.109848 Eh
Sum of electronic and zero-point Energies -434.719399 Eh
Sum of electronic and thermal Energies -434.709707 Eh
Sum of electronic and thermal Enthalpies -434.708763 Eh
Sum of electronic and thermal Free Energies -434.753995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1426 -1.1901 0.0012 3.3604

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7167 -60.8165 -53.4514 -7.0690 0.0151 0.0132

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