GENERAL INFO

Title: 000061256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 3 O 2
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: -509.945809040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4484 -0.1819 -0.0064 3.4532

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6833 -63.9834 -56.7394 -2.5034 -0.0157 -0.0402

JOB |

Energies

Energy Value Units
SCF Done: -509.945815707 Eh
Zero-point correction 0.144531 Eh
Thermal correction to Energy 0.155878 Eh
Thermal correction to Enthalpy 0.156823 Eh
Thermal correction to Gibbs Free Energy 0.107606 Eh
Sum of electronic and zero-point Energies -509.801285 Eh
Sum of electronic and thermal Energies -509.789937 Eh
Sum of electronic and thermal Enthalpies -509.788993 Eh
Sum of electronic and thermal Free Energies -509.838210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4351 -0.3528 0.0004 3.4532

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2992 -64.2001 -56.7392 2.1430 0.0009 0.0002

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