GENERAL INFO

Title: 000139129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71518
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: -492.462039301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4505 2.1755 -0.2478 4.9599

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2438 -56.9433 -66.4741 3.5139 -0.5845 -0.3735

JOB |

Energies

Energy Value Units
SCF Done: -492.462038651 Eh
Zero-point correction 0.123146 Eh
Thermal correction to Energy 0.131388 Eh
Thermal correction to Enthalpy 0.132332 Eh
Thermal correction to Gibbs Free Energy 0.088714 Eh
Sum of electronic and zero-point Energies -492.338893 Eh
Sum of electronic and thermal Energies -492.330650 Eh
Sum of electronic and thermal Enthalpies -492.329706 Eh
Sum of electronic and thermal Free Energies -492.373325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4608 2.1684 0.0104 4.9599

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0451 -56.8621 -66.4670 -3.3938 -0.0118 -0.0256

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