GENERAL INFO

Title: 000200493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: -433.658435515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0257 -1.1076 0.9638 1.7911

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4831 -47.4463 -52.4021 -4.5107 -5.2007 1.7744

JOB |

Energies

Energy Value Units
SCF Done: -433.658453357 Eh
Zero-point correction 0.123555 Eh
Thermal correction to Energy 0.131766 Eh
Thermal correction to Enthalpy 0.132711 Eh
Thermal correction to Gibbs Free Energy 0.090549 Eh
Sum of electronic and zero-point Energies -433.534898 Eh
Sum of electronic and thermal Energies -433.526687 Eh
Sum of electronic and thermal Enthalpies -433.525743 Eh
Sum of electronic and thermal Free Energies -433.567904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1966 -0.7210 -1.1209 1.7911

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4759 -48.2248 -52.1950 6.2661 -3.7108 -0.4107

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