GENERAL INFO

Title: 000069998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -492.460652078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5578 -2.8976 0.0004 3.8650

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2139 -58.1707 -66.3222 -12.9774 0.0049 0.0134

JOB |

Energies

Energy Value Units
SCF Done: -492.460644175 Eh
Zero-point correction 0.121578 Eh
Thermal correction to Energy 0.131080 Eh
Thermal correction to Enthalpy 0.132024 Eh
Thermal correction to Gibbs Free Energy 0.086173 Eh
Sum of electronic and zero-point Energies -492.339066 Eh
Sum of electronic and thermal Energies -492.329564 Eh
Sum of electronic and thermal Enthalpies -492.328620 Eh
Sum of electronic and thermal Free Energies -492.374471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4149 -3.0177 -0.0004 3.8650

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7593 -59.5578 -66.3224 12.8464 0.0059 -0.0156

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