GENERAL INFO

Title: 000017898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11386
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: -417.603428073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4679 -0.9047 0.0000 1.7243

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9108 -50.8226 -53.7693 -3.1258 0.0001 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -417.603427732 Eh
Zero-point correction 0.133242 Eh
Thermal correction to Energy 0.141939 Eh
Thermal correction to Enthalpy 0.142883 Eh
Thermal correction to Gibbs Free Energy 0.099616 Eh
Sum of electronic and zero-point Energies -417.470186 Eh
Sum of electronic and thermal Energies -417.461489 Eh
Sum of electronic and thermal Enthalpies -417.460545 Eh
Sum of electronic and thermal Free Energies -417.503812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4683 -0.9039 0.0000 1.7243

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1862 -50.7737 -53.7693 3.1734 -0.0004 0.0010

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