GENERAL INFO

Title: 000202697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -471.731364519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4813 5.9342 -0.0022 5.9537

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1325 -53.6584 -62.2524 12.1960 -0.0072 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -471.731365595 Eh
Zero-point correction 0.129185 Eh
Thermal correction to Energy 0.137371 Eh
Thermal correction to Enthalpy 0.138315 Eh
Thermal correction to Gibbs Free Energy 0.095913 Eh
Sum of electronic and zero-point Energies -471.602180 Eh
Sum of electronic and thermal Energies -471.593995 Eh
Sum of electronic and thermal Enthalpies -471.593051 Eh
Sum of electronic and thermal Free Energies -471.635452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3349 -5.9442 0.0022 5.9537

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4652 -54.6135 -62.2524 -11.2238 0.0069 0.0010

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