GENERAL INFO

Title: 000084381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54899
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: -492.551052061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0138 6.3906 0.0003 7.5466

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2301 -53.6764 -66.1942 -13.6449 -0.0001 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -492.551059433 Eh
Zero-point correction 0.125205 Eh
Thermal correction to Energy 0.133511 Eh
Thermal correction to Enthalpy 0.134455 Eh
Thermal correction to Gibbs Free Energy 0.092076 Eh
Sum of electronic and zero-point Energies -492.425854 Eh
Sum of electronic and thermal Energies -492.417548 Eh
Sum of electronic and thermal Enthalpies -492.416604 Eh
Sum of electronic and thermal Free Energies -492.458984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5374 -6.6660 -0.0003 7.5465

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9911 -56.3350 -66.1941 14.0912 0.0008 -0.0021

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