GENERAL INFO

Title: 000143206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 2 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: -417.536696897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6949 -1.5120 -1.6097 2.7839

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9610 -47.5352 -56.6432 4.0670 3.2922 -0.9434

JOB |

Energies

Energy Value Units
SCF Done: -417.536686237 Eh
Zero-point correction 0.133270 Eh
Thermal correction to Energy 0.141511 Eh
Thermal correction to Enthalpy 0.142455 Eh
Thermal correction to Gibbs Free Energy 0.100550 Eh
Sum of electronic and zero-point Energies -417.403417 Eh
Sum of electronic and thermal Energies -417.395175 Eh
Sum of electronic and thermal Enthalpies -417.394231 Eh
Sum of electronic and thermal Free Energies -417.436137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6647 -1.2844 1.8246 2.7839

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7365 -47.2719 -57.3440 -3.7688 3.1860 0.3253

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